5-[(4-aminocyclohexyl)methylamino]-2-butoxyphenol

C17H28N2O2 — CID 59230219

IUPAC5-[(4-aminocyclohexyl)methylamino]-2-butoxyphenol
SMILESCCCCOc1ccc(NCC2CCC(N)CC2)cc1O
InChIInChI=1S/C17H28N2O2/c1-2-3-10-21-17-9-8-15(11-16(17)20)19-12-13-4-6-14(18)7-5-13/h8-9,11,13-14,19-20H,2-7,10,12,18H2,1H3
InChIKeyHLHQQYRRRBVTRU-UHFFFAOYSA-N
MW292.42 g/mol
LogP3.50
Rot. Bonds7

About 5-[(4-aminocyclohexyl)methylamino]-2-butoxyphenol

5-[(4-aminocyclohexyl)methylamino]-2-butoxyphenol (PubChem CID 59230219) has the molecular formula C17H28N2O2 and a molecular weight of 292.42 g/mol. Its IUPAC name is 5-[(4-aminocyclohexyl)methylamino]-2-butoxyphenol.

Molecular Properties

Compound Name5-[(4-aminocyclohexyl)methylamino]-2-butoxyphenol
PubChem CID59230219
Molecular FormulaC17H28N2O2
Molecular Weight292.42 g/mol
Exact Mass292.22
IUPAC Name5-[(4-aminocyclohexyl)methylamino]-2-butoxyphenol
SMILESCCCCOc1ccc(NCC2CCC(N)CC2)cc1O
InChIInChI=1S/C17H28N2O2/c1-2-3-10-21-17-9-8-15(11-16(17)20)19-12-13-4-6-14(18)7-5-13/h8-9,11,13-14,19-20H,2-7,10,12,18H2,1H3
InChIKeyHLHQQYRRRBVTRU-UHFFFAOYSA-N
XLogP3.50
TPSA67.51 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.42
LogP ≤ 53.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[(4-aminocyclohexyl)methyl]-3,4-dimethoxyaniline
CID 59230810
N-[(4-aminocyclohexyl)methyl]-4-butylaniline
CID 59549626
4-N-[(4-methylcyclohexyl)methyl]-2-propoxybenzene-1,4-diamine
CID 63676721
5-[(4-aminocyclohexyl)methylamino]-2-butoxyphenol;N-[(4-aminocyclohexyl)methyl]-4-butoxy-6-methylpyrimidin-2-amine;N-[(4-aminocyclohexyl)methyl]-4-butoxy-2-nitroaniline;N-[(4-aminocyclohexyl)methyl]-6-butoxypyridin-3-amine;N-[(4-aminocyclohexyl)methyl]-4-methyl-6-phenoxypyrimidin-2-amine;N-[(4-aminocyclohexyl)methyl]-6-phenoxypyridin-3-amine;hexakis(2-methylpropane-2-sulfinate)
CID 159416466
N-[5-(4-butoxy-3-hydroxyanilino)pentyl]propane-2-sulfonamide
CID 70939723
N-[(4-aminocyclohexyl)methyl]-4-tert-butylaniline
CID 59230557
4-[[(3-butoxyphenyl)methylamino]methyl]cyclohexan-1-amine
CID 59230604
3-chloro-N-(piperidin-4-ylmethyl)-4-propoxyaniline
CID 79707222
N-[(4-aminocyclohexyl)methyl]-1,3-benzothiazol-6-amine
CID 59230547
3-butoxy-N-(cyclohexylmethyl)aniline
CID 54800630
1-[4-[(4-aminocyclohexyl)methylamino]phenyl]ethanone
CID 59230003
5-(cycloheptylmethylamino)-2-methylphenol
CID 107699720

Frequently Asked Questions

What is the IUPAC name of 5-[(4-aminocyclohexyl)methylamino]-2-butoxyphenol?
The IUPAC name of 5-[(4-aminocyclohexyl)methylamino]-2-butoxyphenol (CID 59230219) is 5-[(4-aminocyclohexyl)methylamino]-2-butoxyphenol.
What is the SMILES notation for 5-[(4-aminocyclohexyl)methylamino]-2-butoxyphenol?
The canonical SMILES for 5-[(4-aminocyclohexyl)methylamino]-2-butoxyphenol is CCCCOc1ccc(NCC2CCC(N)CC2)cc1O.
What is the InChIKey of 5-[(4-aminocyclohexyl)methylamino]-2-butoxyphenol?
The InChIKey is HLHQQYRRRBVTRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O2/c1-2-3-10-21-17-9-8-15(11-16(17)20)19-12-13-4-6-14(18)7-5-13/h8-9,11,13-14,19-20H,2-7,10,12,18H2,1H3.
What are the key properties of 5-[(4-aminocyclohexyl)methylamino]-2-butoxyphenol?
5-[(4-aminocyclohexyl)methylamino]-2-butoxyphenol has a molecular weight of 292.42 g/mol, XLogP of 3.50, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-aminocyclohexyl)methylamino]-2-butoxyphenol is sourced from PubChem (CID 59230219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).