1-amino-2-[3-[(dihexadecylamino)methyl]phenyl]butan-1-ol

C43H82N2O — CID 57019954

IUPAC1-amino-2-[3-[(dihexadecylamino)methyl]phenyl]butan-1-ol
SMILESCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCC)Cc1cccc(C(CC)C(N)O)c1
InChIInChI=1S/C43H82N2O/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-36-45(39-40-34-33-35-41(38-40)42(6-3)43(44)46)37-32-30-28-26-24-22-20-18-16-14-12-10-8-5-2/h33-35,38,42-43,46H,4-32,36-37,39,44H2,1-3H3
InChIKeyPHIXBBPLGOFXOH-UHFFFAOYSA-N
MW643.14 g/mol
LogP13.22
Rot. Bonds35

About 1-amino-2-[3-[(dihexadecylamino)methyl]phenyl]butan-1-ol

1-amino-2-[3-[(dihexadecylamino)methyl]phenyl]butan-1-ol (PubChem CID 57019954) has the molecular formula C43H82N2O and a molecular weight of 643.14 g/mol. Its IUPAC name is 1-amino-2-[3-[(dihexadecylamino)methyl]phenyl]butan-1-ol.

Molecular Properties

Compound Name1-amino-2-[3-[(dihexadecylamino)methyl]phenyl]butan-1-ol
PubChem CID57019954
Molecular FormulaC43H82N2O
Molecular Weight643.14 g/mol
Exact Mass642.64
IUPAC Name1-amino-2-[3-[(dihexadecylamino)methyl]phenyl]butan-1-ol
SMILESCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCC)Cc1cccc(C(CC)C(N)O)c1
InChIInChI=1S/C43H82N2O/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-36-45(39-40-34-33-35-41(38-40)42(6-3)43(44)46)37-32-30-28-26-24-22-20-18-16-14-12-10-8-5-2/h33-35,38,42-43,46H,4-32,36-37,39,44H2,1-3H3
InChIKeyPHIXBBPLGOFXOH-UHFFFAOYSA-N
XLogP13.22
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds35
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.14
LogP ≤ 513.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-decyl-N-[(3-methylphenyl)methyl]decan-1-amine
CID 6426056
[3,5-bis[(dioctadecylamino)methyl]phenyl]-phenylmethanol
CID 164575297
N-[(3-bromophenyl)methyl]-N-undecylundecan-1-amine
CID 6426450
ethyl 3-[(dihexadecylamino)methyl]benzenecarboximidate;dihydrochloride
CID 70618744
N-octyl-N-[[3-(trifluoromethyl)phenyl]methyl]octan-1-amine
CID 6426222
N-benzyl-N-propylhexan-1-amine
CID 123983090
2-[(3-aminophenyl)methyl-octylamino]acetamide
CID 43461268
N,N-dibenzyldodecan-1-amine
CID 11508874
N'-benzyl-N'-hexadecylethane-1,2-diamine
CID 22067437
2-[benzyl(nonyl)amino]ethanol
CID 63469962
3-[(3-fluorophenyl)methyl-pentylamino]propanoic acid
CID 82330494
N,N-dibenzylnonan-1-amine;hydrochloride
CID 173190892

Frequently Asked Questions

What is the IUPAC name of 1-amino-2-[3-[(dihexadecylamino)methyl]phenyl]butan-1-ol?
The IUPAC name of 1-amino-2-[3-[(dihexadecylamino)methyl]phenyl]butan-1-ol (CID 57019954) is 1-amino-2-[3-[(dihexadecylamino)methyl]phenyl]butan-1-ol.
What is the SMILES notation for 1-amino-2-[3-[(dihexadecylamino)methyl]phenyl]butan-1-ol?
The canonical SMILES for 1-amino-2-[3-[(dihexadecylamino)methyl]phenyl]butan-1-ol is CCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCC)Cc1cccc(C(CC)C(N)O)c1.
What is the InChIKey of 1-amino-2-[3-[(dihexadecylamino)methyl]phenyl]butan-1-ol?
The InChIKey is PHIXBBPLGOFXOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H82N2O/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-36-45(39-40-34-33-35-41(38-40)42(6-3)43(44)46)37-32-30-28-26-24-22-20-18-16-14-12-10-8-5-2/h33-35,38,42-43,46H,4-32,36-37,39,44H2,1-3H3.
What are the key properties of 1-amino-2-[3-[(dihexadecylamino)methyl]phenyl]butan-1-ol?
1-amino-2-[3-[(dihexadecylamino)methyl]phenyl]butan-1-ol has a molecular weight of 643.14 g/mol, XLogP of 13.22, 35 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-2-[3-[(dihexadecylamino)methyl]phenyl]butan-1-ol is sourced from PubChem (CID 57019954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).