N-benzyl-1-phenylmethanamine;[2-(2,2-dimethylpentanoyloxy)-4-(1-hydroxyethyl)phenyl] 2,2-dimethylpentanoate;hydrochloride

C36H50ClNO5 — CID 70551923

IUPACN-benzyl-1-phenylmethanamine;[2-(2,2-dimethylpentanoyloxy)-4-(1-hydroxyethyl)phenyl] 2,2-dimethylpentanoate;hydrochloride
SMILESCCCC(C)(C)C(=O)Oc1ccc(C(C)O)cc1OC(=O)C(C)(C)CCC.Cl.c1ccc(CNCc2ccccc2)cc1
InChIInChI=1S/C22H34O5.C14H15N.ClH/c1-8-12-21(4,5)19(24)26-17-11-10-16(15(3)23)14-18(17)27-20(25)22(6,7)13-9-2;1-3-7-13(8-4-1)11-15-12-14-9-5-2-6-10-14;/h10-11,14-15,23H,8-9,12-13H2,1-7H3;1-10,15H,11-12H2;1H
InChIKeyABFHGGKMVXANGV-UHFFFAOYSA-N
MW612.25 g/mol
LogP8.60
Rot. Bonds13

About N-benzyl-1-phenylmethanamine;[2-(2,2-dimethylpentanoyloxy)-4-(1-hydroxyethyl)phenyl] 2,2-dimethylpentanoate;hydrochloride

N-benzyl-1-phenylmethanamine;[2-(2,2-dimethylpentanoyloxy)-4-(1-hydroxyethyl)phenyl] 2,2-dimethylpentanoate;hydrochloride (PubChem CID 70551923) has the molecular formula C36H50ClNO5 and a molecular weight of 612.25 g/mol. Its IUPAC name is N-benzyl-1-phenylmethanamine;[2-(2,2-dimethylpentanoyloxy)-4-(1-hydroxyethyl)phenyl] 2,2-dimethylpentanoate;hydrochloride.

Molecular Properties

Compound NameN-benzyl-1-phenylmethanamine;[2-(2,2-dimethylpentanoyloxy)-4-(1-hydroxyethyl)phenyl] 2,2-dimethylpentanoate;hydrochloride
PubChem CID70551923
Molecular FormulaC36H50ClNO5
Molecular Weight612.25 g/mol
Exact Mass611.34
IUPAC NameN-benzyl-1-phenylmethanamine;[2-(2,2-dimethylpentanoyloxy)-4-(1-hydroxyethyl)phenyl] 2,2-dimethylpentanoate;hydrochloride
SMILESCCCC(C)(C)C(=O)Oc1ccc(C(C)O)cc1OC(=O)C(C)(C)CCC.Cl.c1ccc(CNCc2ccccc2)cc1
InChIInChI=1S/C22H34O5.C14H15N.ClH/c1-8-12-21(4,5)19(24)26-17-11-10-16(15(3)23)14-18(17)27-20(25)22(6,7)13-9-2;1-3-7-13(8-4-1)11-15-12-14-9-5-2-6-10-14;/h10-11,14-15,23H,8-9,12-13H2,1-7H3;1-10,15H,11-12H2;1H
InChIKeyABFHGGKMVXANGV-UHFFFAOYSA-N
XLogP8.60
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.25
LogP ≤ 58.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-(2-amino-1-hydroxyethyl)-2-(2,2-dimethylpentanoyloxy)phenyl] 2,2-dimethylpentanoate;methanesulfonic acid
CID 88753449
3-amino-2-[3,4-bis(2,2-dimethylpentanoyloxy)phenyl]propane-1-sulfonic acid
CID 57064552
[4-[2-[[1-[[2-(benzylamino)acetyl]amino]-2-methylpropan-2-yl]amino]-1-hydroxyethyl]-2-(2,2-dimethylpropanoyloxy)phenyl] 2,2-dimethylpropanoate;hydrobromide
CID 70582850
[2-acetyloxy-4-[2-(tert-butylamino)-1-hydroxyethyl]phenyl] acetate;ethylbenzene;hydrochloride
CID 70554536
[4-[(2S)-2-amino-2-methoxycarbonyl-4-phenoxycarbonyloxybutyl]-2-(2,2-dimethylbutanoyloxy)phenyl] 2,2-dimethylbutanoate
CID 66945506
N,N-dimethylbenzamide;[2-(2,2-dimethylpentanoyloxy)-4-formylphenyl] 2,2-dimethylpentanoate;methanesulfonate
CID 20535337
[4-[3-[3,4-bis(2,2-dimethylpropanoyloxy)phenyl]-1,3-bis(methylamino)-2-oxopropyl]-2-(2,2-dimethylpropanoyloxy)phenyl] 2,2-dimethylpropanoate;hydrochloride
CID 70624029
(2S)-2-amino-5-benzoyloxy-3-[3,4-bis(2,2-dimethylbutanoyloxy)phenyl]-4-methylpentanoic acid
CID 66945649
2-amino-N-[1-(3-methoxy-4-phenylmethoxyphenyl)ethyl]-2-methylpentanamide;hydrochloride
CID 119721271
N-benzylethanamine;diethyl 2-methylpropanedioate
CID 142885461
(2S)-2-amino-5-benzoyloxy-3-[3,4-bis(2,2-dimethylbutanoyloxy)phenyl]hexanoic acid
CID 66945598
[4-[3-[3,4-bis(2,2-dimethylpropanoyloxy)phenyl]-1,3-bis(methylamino)-2-oxopropyl]-2-(2,2-dimethylpropanoyloxy)phenyl] 2,2-dimethylpropanoate
CID 70624030

Frequently Asked Questions

What is the IUPAC name of N-benzyl-1-phenylmethanamine;[2-(2,2-dimethylpentanoyloxy)-4-(1-hydroxyethyl)phenyl] 2,2-dimethylpentanoate;hydrochloride?
The IUPAC name of N-benzyl-1-phenylmethanamine;[2-(2,2-dimethylpentanoyloxy)-4-(1-hydroxyethyl)phenyl] 2,2-dimethylpentanoate;hydrochloride (CID 70551923) is N-benzyl-1-phenylmethanamine;[2-(2,2-dimethylpentanoyloxy)-4-(1-hydroxyethyl)phenyl] 2,2-dimethylpentanoate;hydrochloride.
What is the SMILES notation for N-benzyl-1-phenylmethanamine;[2-(2,2-dimethylpentanoyloxy)-4-(1-hydroxyethyl)phenyl] 2,2-dimethylpentanoate;hydrochloride?
The canonical SMILES for N-benzyl-1-phenylmethanamine;[2-(2,2-dimethylpentanoyloxy)-4-(1-hydroxyethyl)phenyl] 2,2-dimethylpentanoate;hydrochloride is CCCC(C)(C)C(=O)Oc1ccc(C(C)O)cc1OC(=O)C(C)(C)CCC.Cl.c1ccc(CNCc2ccccc2)cc1.
What is the InChIKey of N-benzyl-1-phenylmethanamine;[2-(2,2-dimethylpentanoyloxy)-4-(1-hydroxyethyl)phenyl] 2,2-dimethylpentanoate;hydrochloride?
The InChIKey is ABFHGGKMVXANGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34O5.C14H15N.ClH/c1-8-12-21(4,5)19(24)26-17-11-10-16(15(3)23)14-18(17)27-20(25)22(6,7)13-9-2;1-3-7-13(8-4-1)11-15-12-14-9-5-2-6-10-14;/h10-11,14-15,23H,8-9,12-13H2,1-7H3;1-10,15H,11-12H2;1H.
What are the key properties of N-benzyl-1-phenylmethanamine;[2-(2,2-dimethylpentanoyloxy)-4-(1-hydroxyethyl)phenyl] 2,2-dimethylpentanoate;hydrochloride?
N-benzyl-1-phenylmethanamine;[2-(2,2-dimethylpentanoyloxy)-4-(1-hydroxyethyl)phenyl] 2,2-dimethylpentanoate;hydrochloride has a molecular weight of 612.25 g/mol, XLogP of 8.60, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1-phenylmethanamine;[2-(2,2-dimethylpentanoyloxy)-4-(1-hydroxyethyl)phenyl] 2,2-dimethylpentanoate;hydrochloride is sourced from PubChem (CID 70551923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).