3-amino-4-(4-octylanilino)butan-1-ol

C18H32N2O — CID 45256386

IUPAC3-amino-4-(4-octylanilino)butan-1-ol
SMILESCCCCCCCCc1ccc(NCC(N)CCO)cc1
InChIInChI=1S/C18H32N2O/c1-2-3-4-5-6-7-8-16-9-11-18(12-10-16)20-15-17(19)13-14-21/h9-12,17,20-21H,2-8,13-15,19H2,1H3
InChIKeyKJDNPUMTTRUFGN-UHFFFAOYSA-N
MW292.47 g/mol
LogP3.71
Rot. Bonds12

About 3-amino-4-(4-octylanilino)butan-1-ol

3-amino-4-(4-octylanilino)butan-1-ol (PubChem CID 45256386) has the molecular formula C18H32N2O and a molecular weight of 292.47 g/mol. Its IUPAC name is 3-amino-4-(4-octylanilino)butan-1-ol.

Molecular Properties

Compound Name3-amino-4-(4-octylanilino)butan-1-ol
PubChem CID45256386
Molecular FormulaC18H32N2O
Molecular Weight292.47 g/mol
Exact Mass292.25
IUPAC Name3-amino-4-(4-octylanilino)butan-1-ol
SMILESCCCCCCCCc1ccc(NCC(N)CCO)cc1
InChIInChI=1S/C18H32N2O/c1-2-3-4-5-6-7-8-16-9-11-18(12-10-16)20-15-17(19)13-14-21/h9-12,17,20-21H,2-8,13-15,19H2,1H3
InChIKeyKJDNPUMTTRUFGN-UHFFFAOYSA-N
XLogP3.71
TPSA58.28 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.47
LogP ≤ 53.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-chloro-3-(4-heptylanilino)propan-2-ol
CID 168640950
(2R)-2-amino-4-hydroxy-N-(4-octylphenyl)butanamide
CID 45254608
2-amino-4-hydroxy-N-(4-octylphenyl)butanamide
CID 45483181
2-[4-(pentadecylamino)phenyl]ethanol
CID 20525862
N-ethyl-4-nonylaniline
CID 154108619
1-N-[4-(propan-2-ylsulfanylmethyl)phenyl]hexane-1,2-diamine
CID 83961130
2-amino-4-(4-octylphenyl)butan-1-ol;hydrochloride
CID 10064205
(2S)-2-amino-3-(4-hexylphenyl)propan-1-ol
CID 66563404
(2S)-3-(4-butylanilino)propane-1,2-diol
CID 61149579
(2S)-2-amino-3-(4-undecylphenyl)propan-1-ol;hydrochloride
CID 66563411
2-[4-(2-methylbutylamino)phenyl]ethanol
CID 61238762
4-amino-6-hydroxy-1-(4-octylphenyl)hexan-3-one
CID 58507002

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(4-octylanilino)butan-1-ol?
The IUPAC name of 3-amino-4-(4-octylanilino)butan-1-ol (CID 45256386) is 3-amino-4-(4-octylanilino)butan-1-ol.
What is the SMILES notation for 3-amino-4-(4-octylanilino)butan-1-ol?
The canonical SMILES for 3-amino-4-(4-octylanilino)butan-1-ol is CCCCCCCCc1ccc(NCC(N)CCO)cc1.
What is the InChIKey of 3-amino-4-(4-octylanilino)butan-1-ol?
The InChIKey is KJDNPUMTTRUFGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N2O/c1-2-3-4-5-6-7-8-16-9-11-18(12-10-16)20-15-17(19)13-14-21/h9-12,17,20-21H,2-8,13-15,19H2,1H3.
What are the key properties of 3-amino-4-(4-octylanilino)butan-1-ol?
3-amino-4-(4-octylanilino)butan-1-ol has a molecular weight of 292.47 g/mol, XLogP of 3.71, 12 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(4-octylanilino)butan-1-ol is sourced from PubChem (CID 45256386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).