2-[[(1-propan-2-ylazepan-4-yl)amino]methyl]phenol

C16H26N2O — CID 114331588

IUPAC2-[[(1-propan-2-ylazepan-4-yl)amino]methyl]phenol
SMILESCC(C)N1CCCC(NCc2ccccc2O)CC1
InChIInChI=1S/C16H26N2O/c1-13(2)18-10-5-7-15(9-11-18)17-12-14-6-3-4-8-16(14)19/h3-4,6,8,13,15,17,19H,5,7,9-12H2,1-2H3
InChIKeyNYVQGEUAWGFVFB-UHFFFAOYSA-N
MW262.40 g/mol
LogP2.74
Rot. Bonds4

About 2-[[(1-propan-2-ylazepan-4-yl)amino]methyl]phenol

2-[[(1-propan-2-ylazepan-4-yl)amino]methyl]phenol (PubChem CID 114331588) has the molecular formula C16H26N2O and a molecular weight of 262.40 g/mol. Its IUPAC name is 2-[[(1-propan-2-ylazepan-4-yl)amino]methyl]phenol.

Molecular Properties

Compound Name2-[[(1-propan-2-ylazepan-4-yl)amino]methyl]phenol
PubChem CID114331588
Molecular FormulaC16H26N2O
Molecular Weight262.40 g/mol
Exact Mass262.20
IUPAC Name2-[[(1-propan-2-ylazepan-4-yl)amino]methyl]phenol
SMILESCC(C)N1CCCC(NCc2ccccc2O)CC1
InChIInChI=1S/C16H26N2O/c1-13(2)18-10-5-7-15(9-11-18)17-12-14-6-3-4-8-16(14)19/h3-4,6,8,13,15,17,19H,5,7,9-12H2,1-2H3
InChIKeyNYVQGEUAWGFVFB-UHFFFAOYSA-N
XLogP2.74
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.40
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

N-[[2-(methoxymethyl)phenyl]methyl]-1-propan-2-ylazepan-4-amine
CID 65073415
4-methoxy-2-[[(1-propan-2-ylpiperidin-4-yl)amino]methyl]phenol
CID 28717433
N-[(2,3-difluorophenyl)methyl]-1-propan-2-ylpiperidin-4-amine
CID 63669754
2-[2-[[(1-propan-2-ylpiperidin-4-yl)amino]methyl]phenoxy]acetonitrile
CID 43223576
N-[(5-methyl-1H-pyrazol-4-yl)methyl]-1-propan-2-ylazepan-4-amine
CID 65073424
4-[[(1-propan-2-ylpiperidin-4-yl)amino]methyl]benzene-1,2-diol
CID 28716549
N-[(4-methoxyphenyl)methyl]-1-propan-2-ylazepan-4-amine
CID 65072733
2-methyl-N-[2-[(1-propan-2-ylazepan-4-yl)amino]ethyl]propanamide
CID 65072399
1-propan-2-yl-N-(1H-pyrazol-5-ylmethyl)azepan-4-amine
CID 65073774
2-[[(1-methylsulfonylpiperidin-4-yl)amino]methyl]phenol
CID 43628772
2-[(1-propan-2-ylazepan-4-yl)amino]ethanol
CID 65074438
2-fluoro-4-[[(1-propan-2-ylpiperidin-4-yl)amino]methyl]phenol
CID 103784734

Frequently Asked Questions

What is the IUPAC name of 2-[[(1-propan-2-ylazepan-4-yl)amino]methyl]phenol?
The IUPAC name of 2-[[(1-propan-2-ylazepan-4-yl)amino]methyl]phenol (CID 114331588) is 2-[[(1-propan-2-ylazepan-4-yl)amino]methyl]phenol.
What is the SMILES notation for 2-[[(1-propan-2-ylazepan-4-yl)amino]methyl]phenol?
The canonical SMILES for 2-[[(1-propan-2-ylazepan-4-yl)amino]methyl]phenol is CC(C)N1CCCC(NCc2ccccc2O)CC1.
What is the InChIKey of 2-[[(1-propan-2-ylazepan-4-yl)amino]methyl]phenol?
The InChIKey is NYVQGEUAWGFVFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O/c1-13(2)18-10-5-7-15(9-11-18)17-12-14-6-3-4-8-16(14)19/h3-4,6,8,13,15,17,19H,5,7,9-12H2,1-2H3.
What are the key properties of 2-[[(1-propan-2-ylazepan-4-yl)amino]methyl]phenol?
2-[[(1-propan-2-ylazepan-4-yl)amino]methyl]phenol has a molecular weight of 262.40 g/mol, XLogP of 2.74, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1-propan-2-ylazepan-4-yl)amino]methyl]phenol is sourced from PubChem (CID 114331588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).