(1R,2R)-1-[4-(8-aminooctylamino)phenyl]-2-(4-benzylpiperidin-1-yl)propan-1-ol

C29H45N3O — CID 45258577

IUPAC(1R,2R)-1-[4-(8-aminooctylamino)phenyl]-2-(4-benzylpiperidin-1-yl)propan-1-ol
SMILESC[C@H]([C@H](O)c1ccc(NCCCCCCCCN)cc1)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C29H45N3O/c1-24(32-21-17-26(18-22-32)23-25-11-7-6-8-12-25)29(33)27-13-15-28(16-14-27)31-20-10-5-3-2-4-9-19-30/h6-8,11-16,24,26,29,31,33H,2-5,9-10,17-23,30H2,1H3/t24-,29+/m1/s1
InChIKeyPHPLMCCZSNBMBQ-GIGWZHCTSA-N
MW451.70 g/mol
LogP5.77
Rot. Bonds14

About (1R,2R)-1-[4-(8-aminooctylamino)phenyl]-2-(4-benzylpiperidin-1-yl)propan-1-ol

(1R,2R)-1-[4-(8-aminooctylamino)phenyl]-2-(4-benzylpiperidin-1-yl)propan-1-ol (PubChem CID 45258577) has the molecular formula C29H45N3O and a molecular weight of 451.70 g/mol. Its IUPAC name is (1R,2R)-1-[4-(8-aminooctylamino)phenyl]-2-(4-benzylpiperidin-1-yl)propan-1-ol.

Molecular Properties

Compound Name(1R,2R)-1-[4-(8-aminooctylamino)phenyl]-2-(4-benzylpiperidin-1-yl)propan-1-ol
PubChem CID45258577
Molecular FormulaC29H45N3O
Molecular Weight451.70 g/mol
Exact Mass451.36
IUPAC Name(1R,2R)-1-[4-(8-aminooctylamino)phenyl]-2-(4-benzylpiperidin-1-yl)propan-1-ol
SMILESC[C@H]([C@H](O)c1ccc(NCCCCCCCCN)cc1)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C29H45N3O/c1-24(32-21-17-26(18-22-32)23-25-11-7-6-8-12-25)29(33)27-13-15-28(16-14-27)31-20-10-5-3-2-4-9-19-30/h6-8,11-16,24,26,29,31,33H,2-5,9-10,17-23,30H2,1H3/t24-,29+/m1/s1
InChIKeyPHPLMCCZSNBMBQ-GIGWZHCTSA-N
XLogP5.77
TPSA61.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.70
LogP ≤ 55.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1R,2R)-1-[4-(6-aminohexylamino)phenyl]-2-(4-benzylpiperidin-1-yl)propan-1-ol;trihydrochloride
CID 45258576
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(1R,2S)-2-(4-benzylpiperidin-1-yl)-1-(4-bromophenyl)propan-1-ol
CID 45258690
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CID 45258806
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CID 14678964
2-(4-benzylpiperidin-1-yl)propan-1-amine
CID 16642433
N-(2-aminoethyl)-2-(4-benzylpiperidin-1-yl)propanamide
CID 119383721
2-(4-benzylpiperidin-1-yl)pentan-3-amine
CID 43346352
4-benzyl-1-propan-2-ylpiperidine
CID 22959492
4-(4-benzylpiperidin-1-yl)sulfonyl-N-hexylaniline
CID 110826840
4-[2-(4-benzylpiperidin-1-yl)-1-hydroxypropyl]phenol;2-(1,2-dihydroxyethyl)-3,4-dihydroxy-2H-furan-5-one
CID 54736028
3-(4-benzylpiperidin-1-yl)-N,2-dimethylbutan-1-amine
CID 79415056

Frequently Asked Questions

What is the IUPAC name of (1R,2R)-1-[4-(8-aminooctylamino)phenyl]-2-(4-benzylpiperidin-1-yl)propan-1-ol?
The IUPAC name of (1R,2R)-1-[4-(8-aminooctylamino)phenyl]-2-(4-benzylpiperidin-1-yl)propan-1-ol (CID 45258577) is (1R,2R)-1-[4-(8-aminooctylamino)phenyl]-2-(4-benzylpiperidin-1-yl)propan-1-ol.
What is the SMILES notation for (1R,2R)-1-[4-(8-aminooctylamino)phenyl]-2-(4-benzylpiperidin-1-yl)propan-1-ol?
The canonical SMILES for (1R,2R)-1-[4-(8-aminooctylamino)phenyl]-2-(4-benzylpiperidin-1-yl)propan-1-ol is C[C@H]([C@H](O)c1ccc(NCCCCCCCCN)cc1)N1CCC(Cc2ccccc2)CC1.
What is the InChIKey of (1R,2R)-1-[4-(8-aminooctylamino)phenyl]-2-(4-benzylpiperidin-1-yl)propan-1-ol?
The InChIKey is PHPLMCCZSNBMBQ-GIGWZHCTSA-N. The full InChI is InChI=1S/C29H45N3O/c1-24(32-21-17-26(18-22-32)23-25-11-7-6-8-12-25)29(33)27-13-15-28(16-14-27)31-20-10-5-3-2-4-9-19-30/h6-8,11-16,24,26,29,31,33H,2-5,9-10,17-23,30H2,1H3/t24-,29+/m1/s1.
What are the key properties of (1R,2R)-1-[4-(8-aminooctylamino)phenyl]-2-(4-benzylpiperidin-1-yl)propan-1-ol?
(1R,2R)-1-[4-(8-aminooctylamino)phenyl]-2-(4-benzylpiperidin-1-yl)propan-1-ol has a molecular weight of 451.70 g/mol, XLogP of 5.77, 14 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R)-1-[4-(8-aminooctylamino)phenyl]-2-(4-benzylpiperidin-1-yl)propan-1-ol is sourced from PubChem (CID 45258577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).