1-[[3-(3-amino-3-hydroxypropyl)anilino]methyl]cyclohexan-1-ol;hydrochloride

C16H27ClN2O2 — CID 67296595

IUPAC1-[[3-(3-amino-3-hydroxypropyl)anilino]methyl]cyclohexan-1-ol;hydrochloride
SMILESCl.NC(O)CCc1cccc(NCC2(O)CCCCC2)c1
InChIInChI=1S/C16H26N2O2.ClH/c17-15(19)8-7-13-5-4-6-14(11-13)18-12-16(20)9-2-1-3-10-16;/h4-6,11,15,18-20H,1-3,7-10,12,17H2;1H
InChIKeyGTDQHOUCXMWOCV-UHFFFAOYSA-N
MW314.86 g/mol
LogP2.43
Rot. Bonds6

About 1-[[3-(3-amino-3-hydroxypropyl)anilino]methyl]cyclohexan-1-ol;hydrochloride

1-[[3-(3-amino-3-hydroxypropyl)anilino]methyl]cyclohexan-1-ol;hydrochloride (PubChem CID 67296595) has the molecular formula C16H27ClN2O2 and a molecular weight of 314.86 g/mol. Its IUPAC name is 1-[[3-(3-amino-3-hydroxypropyl)anilino]methyl]cyclohexan-1-ol;hydrochloride.

Molecular Properties

Compound Name1-[[3-(3-amino-3-hydroxypropyl)anilino]methyl]cyclohexan-1-ol;hydrochloride
PubChem CID67296595
Molecular FormulaC16H27ClN2O2
Molecular Weight314.86 g/mol
Exact Mass314.18
IUPAC Name1-[[3-(3-amino-3-hydroxypropyl)anilino]methyl]cyclohexan-1-ol;hydrochloride
SMILESCl.NC(O)CCc1cccc(NCC2(O)CCCCC2)c1
InChIInChI=1S/C16H26N2O2.ClH/c17-15(19)8-7-13-5-4-6-14(11-13)18-12-16(20)9-2-1-3-10-16;/h4-6,11,15,18-20H,1-3,7-10,12,17H2;1H
InChIKeyGTDQHOUCXMWOCV-UHFFFAOYSA-N
XLogP2.43
TPSA78.51 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.86
LogP ≤ 52.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[[3-(3-amino-3-hydroxypropyl)anilino]methyl]cyclohexan-1-ol;hydrochloride with MolForge

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Related Compounds

1-[(3-butylanilino)methyl]cyclohexan-1-ol
CID 90045580
2,2,2-trifluoro-N-[3-[3-[(1-hydroxycyclohexyl)methylamino]phenyl]propyl]acetamide
CID 87344500
1-[(3-chloroanilino)methyl]cyclobutan-1-ol
CID 131701731
1-[(3-methylanilino)methyl]cyclopentan-1-ol
CID 65210676
N-[3-[(1-hydroxycyclohexyl)methylamino]phenyl]acetamide
CID 60898504
1-[[4-(3-methylphenyl)butan-2-ylamino]methyl]cyclohexan-1-ol
CID 65107241
1-[(3-methylsulfanylanilino)methyl]cyclopentan-1-ol
CID 65210779
3-amino-1-[3-[(1-hydroxycyclopentyl)methylamino]phenyl]propan-1-one
CID 46195405
1-[[4-(2-hydroxyethyl)anilino]methyl]cyclopentan-1-ol
CID 126846856
1-[(3-amino-4-methylanilino)methyl]cyclopentan-1-ol
CID 65103274
1-[(3,5-difluoroanilino)methyl]cyclohexan-1-ol
CID 60900892
(2S)-2-amino-N-[(1-hydroxycyclohexyl)methyl]-3-phenylpropanamide
CID 79004655

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(3-amino-3-hydroxypropyl)anilino]methyl]cyclohexan-1-ol;hydrochloride?
The IUPAC name of 1-[[3-(3-amino-3-hydroxypropyl)anilino]methyl]cyclohexan-1-ol;hydrochloride (CID 67296595) is 1-[[3-(3-amino-3-hydroxypropyl)anilino]methyl]cyclohexan-1-ol;hydrochloride.
What is the SMILES notation for 1-[[3-(3-amino-3-hydroxypropyl)anilino]methyl]cyclohexan-1-ol;hydrochloride?
The canonical SMILES for 1-[[3-(3-amino-3-hydroxypropyl)anilino]methyl]cyclohexan-1-ol;hydrochloride is Cl.NC(O)CCc1cccc(NCC2(O)CCCCC2)c1.
What is the InChIKey of 1-[[3-(3-amino-3-hydroxypropyl)anilino]methyl]cyclohexan-1-ol;hydrochloride?
The InChIKey is GTDQHOUCXMWOCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O2.ClH/c17-15(19)8-7-13-5-4-6-14(11-13)18-12-16(20)9-2-1-3-10-16;/h4-6,11,15,18-20H,1-3,7-10,12,17H2;1H.
What are the key properties of 1-[[3-(3-amino-3-hydroxypropyl)anilino]methyl]cyclohexan-1-ol;hydrochloride?
1-[[3-(3-amino-3-hydroxypropyl)anilino]methyl]cyclohexan-1-ol;hydrochloride has a molecular weight of 314.86 g/mol, XLogP of 2.43, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(3-amino-3-hydroxypropyl)anilino]methyl]cyclohexan-1-ol;hydrochloride is sourced from PubChem (CID 67296595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).