2-[1-(heptan-2-ylamino)propyl]phenol

C16H27NO — CID 43572696

IUPAC2-[1-(heptan-2-ylamino)propyl]phenol
SMILESCCCCCC(C)NC(CC)c1ccccc1O
InChIInChI=1S/C16H27NO/c1-4-6-7-10-13(3)17-15(5-2)14-11-8-9-12-16(14)18/h8-9,11-13,15,17-18H,4-7,10H2,1-3H3
InChIKeyHKLDYYGTCVFHJO-UHFFFAOYSA-N
MW249.40 g/mol
LogP4.40
Rot. Bonds8

About 2-[1-(heptan-2-ylamino)propyl]phenol

2-[1-(heptan-2-ylamino)propyl]phenol (PubChem CID 43572696) has the molecular formula C16H27NO and a molecular weight of 249.40 g/mol. Its IUPAC name is 2-[1-(heptan-2-ylamino)propyl]phenol.

Molecular Properties

Compound Name2-[1-(heptan-2-ylamino)propyl]phenol
PubChem CID43572696
Molecular FormulaC16H27NO
Molecular Weight249.40 g/mol
Exact Mass249.21
IUPAC Name2-[1-(heptan-2-ylamino)propyl]phenol
SMILESCCCCCC(C)NC(CC)c1ccccc1O
InChIInChI=1S/C16H27NO/c1-4-6-7-10-13(3)17-15(5-2)14-11-8-9-12-16(14)18/h8-9,11-13,15,17-18H,4-7,10H2,1-3H3
InChIKeyHKLDYYGTCVFHJO-UHFFFAOYSA-N
XLogP4.40
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.40
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[1-(heptan-2-ylamino)propyl]phenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[1-[[(2R)-1-hydroxypropan-2-yl]amino]propyl]phenol
CID 114983222
2-[1-(1-methoxypropan-2-ylamino)propyl]phenol
CID 43191890
2-(1-hydrazinylheptyl)phenol
CID 155127911
N-[(1S)-1-(2-bromophenyl)ethyl]heptan-2-amine
CID 81383315
(2R)-2-(heptan-2-ylamino)-2-phenylethanol
CID 103788664
2-[1-(1-pyrrolidin-1-ylpropan-2-ylamino)propyl]phenol
CID 61471961
2-[1-(1-phenylethylamino)propyl]phenol
CID 43189917
2-tetradecan-3-ylphenol
CID 66866793
2-dodecan-3-ylphenol
CID 12820018
N-[1-(4-methylphenyl)propyl]nonan-2-amine
CID 43714881
N-(1-phenylpentyl)octan-2-amine
CID 43791089
N-[1-(2-methylphenyl)ethyl]heptan-2-amine
CID 43109011

Frequently Asked Questions

What is the IUPAC name of 2-[1-(heptan-2-ylamino)propyl]phenol?
The IUPAC name of 2-[1-(heptan-2-ylamino)propyl]phenol (CID 43572696) is 2-[1-(heptan-2-ylamino)propyl]phenol.
What is the SMILES notation for 2-[1-(heptan-2-ylamino)propyl]phenol?
The canonical SMILES for 2-[1-(heptan-2-ylamino)propyl]phenol is CCCCCC(C)NC(CC)c1ccccc1O.
What is the InChIKey of 2-[1-(heptan-2-ylamino)propyl]phenol?
The InChIKey is HKLDYYGTCVFHJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO/c1-4-6-7-10-13(3)17-15(5-2)14-11-8-9-12-16(14)18/h8-9,11-13,15,17-18H,4-7,10H2,1-3H3.
What are the key properties of 2-[1-(heptan-2-ylamino)propyl]phenol?
2-[1-(heptan-2-ylamino)propyl]phenol has a molecular weight of 249.40 g/mol, XLogP of 4.40, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(heptan-2-ylamino)propyl]phenol is sourced from PubChem (CID 43572696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).