(1R,2R)-1-[4-(6-aminohexylamino)phenyl]-2-(4-benzylpiperidin-1-yl)propan-1-ol;trihydrochloride

C27H44Cl3N3O — CID 45258576

IUPAC(1R,2R)-1-[4-(6-aminohexylamino)phenyl]-2-(4-benzylpiperidin-1-yl)propan-1-ol;trihydrochloride
SMILESC[C@H]([C@H](O)c1ccc(NCCCCCCN)cc1)N1CCC(Cc2ccccc2)CC1.Cl.Cl.Cl
InChIInChI=1S/C27H41N3O.3ClH/c1-22(30-19-15-24(16-20-30)21-23-9-5-4-6-10-23)27(31)25-11-13-26(14-12-25)29-18-8-3-2-7-17-28;;;/h4-6,9-14,22,24,27,29,31H,2-3,7-8,15-21,28H2,1H3;3*1H/t22-,27+;;;/m1.../s1
InChIKeyPKIYHFHJWLBUNY-RWURBEMNSA-N
MW533.03 g/mol
LogP6.26
Rot. Bonds12

About (1R,2R)-1-[4-(6-aminohexylamino)phenyl]-2-(4-benzylpiperidin-1-yl)propan-1-ol;trihydrochloride

(1R,2R)-1-[4-(6-aminohexylamino)phenyl]-2-(4-benzylpiperidin-1-yl)propan-1-ol;trihydrochloride (PubChem CID 45258576) has the molecular formula C27H44Cl3N3O and a molecular weight of 533.03 g/mol. Its IUPAC name is (1R,2R)-1-[4-(6-aminohexylamino)phenyl]-2-(4-benzylpiperidin-1-yl)propan-1-ol;trihydrochloride.

Molecular Properties

Compound Name(1R,2R)-1-[4-(6-aminohexylamino)phenyl]-2-(4-benzylpiperidin-1-yl)propan-1-ol;trihydrochloride
PubChem CID45258576
Molecular FormulaC27H44Cl3N3O
Molecular Weight533.03 g/mol
Exact Mass531.25
IUPAC Name(1R,2R)-1-[4-(6-aminohexylamino)phenyl]-2-(4-benzylpiperidin-1-yl)propan-1-ol;trihydrochloride
SMILESC[C@H]([C@H](O)c1ccc(NCCCCCCN)cc1)N1CCC(Cc2ccccc2)CC1.Cl.Cl.Cl
InChIInChI=1S/C27H41N3O.3ClH/c1-22(30-19-15-24(16-20-30)21-23-9-5-4-6-10-23)27(31)25-11-13-26(14-12-25)29-18-8-3-2-7-17-28;;;/h4-6,9-14,22,24,27,29,31H,2-3,7-8,15-21,28H2,1H3;3*1H/t22-,27+;;;/m1.../s1
InChIKeyPKIYHFHJWLBUNY-RWURBEMNSA-N
XLogP6.26
TPSA61.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.03
LogP ≤ 56.26
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-(8-aminooctylamino)phenyl]-2-(4-benzylpiperidin-1-yl)propan-1-ol
CID 45258577
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CID 138753340
(1R,2S)-2-(4-benzylpiperidin-1-yl)-1-(4-bromophenyl)propan-1-ol
CID 45258690
(1R,2R)-1-[4-(benzhydrylideneamino)phenyl]-2-(4-benzylpiperidin-1-yl)propan-1-ol
CID 45258806
5-[2-(4-benzylpiperidin-1-yl)-1-hydroxypropyl]-1,3-dihydrobenzimidazol-2-one
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-(6-aminohexylamino)phenyl]-2-(4-benzylpiperidin-1-yl)propan-1-ol;trihydrochloride?
The IUPAC name of (1R,2R)-1-[4-(6-aminohexylamino)phenyl]-2-(4-benzylpiperidin-1-yl)propan-1-ol;trihydrochloride (CID 45258576) is (1R,2R)-1-[4-(6-aminohexylamino)phenyl]-2-(4-benzylpiperidin-1-yl)propan-1-ol;trihydrochloride.
What is the SMILES notation for (1R,2R)-1-[4-(6-aminohexylamino)phenyl]-2-(4-benzylpiperidin-1-yl)propan-1-ol;trihydrochloride?
The canonical SMILES for (1R,2R)-1-[4-(6-aminohexylamino)phenyl]-2-(4-benzylpiperidin-1-yl)propan-1-ol;trihydrochloride is C[C@H]([C@H](O)c1ccc(NCCCCCCN)cc1)N1CCC(Cc2ccccc2)CC1.Cl.Cl.Cl.
What is the InChIKey of (1R,2R)-1-[4-(6-aminohexylamino)phenyl]-2-(4-benzylpiperidin-1-yl)propan-1-ol;trihydrochloride?
The InChIKey is PKIYHFHJWLBUNY-RWURBEMNSA-N. The full InChI is InChI=1S/C27H41N3O.3ClH/c1-22(30-19-15-24(16-20-30)21-23-9-5-4-6-10-23)27(31)25-11-13-26(14-12-25)29-18-8-3-2-7-17-28;;;/h4-6,9-14,22,24,27,29,31H,2-3,7-8,15-21,28H2,1H3;3*1H/t22-,27+;;;/m1.../s1.
What are the key properties of (1R,2R)-1-[4-(6-aminohexylamino)phenyl]-2-(4-benzylpiperidin-1-yl)propan-1-ol;trihydrochloride?
(1R,2R)-1-[4-(6-aminohexylamino)phenyl]-2-(4-benzylpiperidin-1-yl)propan-1-ol;trihydrochloride has a molecular weight of 533.03 g/mol, XLogP of 6.26, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R)-1-[4-(6-aminohexylamino)phenyl]-2-(4-benzylpiperidin-1-yl)propan-1-ol;trihydrochloride is sourced from PubChem (CID 45258576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).