N-[(3-bromo-2-methylphenyl)-(oxan-4-yl)methyl]propan-1-amine

C16H24BrNO — CID 115855832

IUPACN-[(3-bromo-2-methylphenyl)-(oxan-4-yl)methyl]propan-1-amine
SMILESCCCNC(c1cccc(Br)c1C)C1CCOCC1
InChIInChI=1S/C16H24BrNO/c1-3-9-18-16(13-7-10-19-11-8-13)14-5-4-6-15(17)12(14)2/h4-6,13,16,18H,3,7-11H2,1-2H3
InChIKeyIXKKXMBKIANASM-UHFFFAOYSA-N
MW326.28 g/mol
LogP4.22
Rot. Bonds5

About N-[(3-bromo-2-methylphenyl)-(oxan-4-yl)methyl]propan-1-amine

N-[(3-bromo-2-methylphenyl)-(oxan-4-yl)methyl]propan-1-amine (PubChem CID 115855832) has the molecular formula C16H24BrNO and a molecular weight of 326.28 g/mol. Its IUPAC name is N-[(3-bromo-2-methylphenyl)-(oxan-4-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(3-bromo-2-methylphenyl)-(oxan-4-yl)methyl]propan-1-amine
PubChem CID115855832
Molecular FormulaC16H24BrNO
Molecular Weight326.28 g/mol
Exact Mass325.10
IUPAC NameN-[(3-bromo-2-methylphenyl)-(oxan-4-yl)methyl]propan-1-amine
SMILESCCCNC(c1cccc(Br)c1C)C1CCOCC1
InChIInChI=1S/C16H24BrNO/c1-3-9-18-16(13-7-10-19-11-8-13)14-5-4-6-15(17)12(14)2/h4-6,13,16,18H,3,7-11H2,1-2H3
InChIKeyIXKKXMBKIANASM-UHFFFAOYSA-N
XLogP4.22
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.28
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze N-[(3-bromo-2-methylphenyl)-(oxan-4-yl)methyl]propan-1-amine 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

N-[(3-bromo-2-methylphenyl)-cyclohexylmethyl]propan-1-amine
CID 114981055
N-[(3-bromo-2-chlorophenyl)-(oxan-4-yl)methyl]propan-1-amine
CID 115856015
N-[(2-bromo-3-fluorophenyl)-(oxan-4-yl)methyl]propan-1-amine
CID 115855854
N-[oxan-4-yl-[2-(trifluoromethyl)phenyl]methyl]propan-1-amine
CID 65334774
N-[(3-bromo-4-methylphenyl)-(oxan-4-yl)methyl]propan-1-amine
CID 115856010
N-[(2,3-dimethoxyphenyl)-(oxan-4-yl)methyl]propan-1-amine
CID 105147214
N-[oxan-4-yl-(2-propoxyphenyl)methyl]propan-1-amine
CID 104660281
N-[1-(3-bromo-2-methylphenyl)-2-cyclobutylethyl]propan-1-amine
CID 115863525
N-[(6-methyl-2-pyridinyl)-(oxan-4-yl)methyl]propan-1-amine
CID 63935693
N-[(3-ethoxyphenyl)-(oxan-4-yl)methyl]propan-1-amine
CID 63935052
N-[(7-bromo-1-benzothiophen-3-yl)-(oxolan-3-yl)methyl]propan-1-amine
CID 81142151
N-[2-(2-bromophenyl)-1-(oxan-4-yl)ethyl]propan-1-amine
CID 63936289

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-2-methylphenyl)-(oxan-4-yl)methyl]propan-1-amine?
The IUPAC name of N-[(3-bromo-2-methylphenyl)-(oxan-4-yl)methyl]propan-1-amine (CID 115855832) is N-[(3-bromo-2-methylphenyl)-(oxan-4-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[(3-bromo-2-methylphenyl)-(oxan-4-yl)methyl]propan-1-amine?
The canonical SMILES for N-[(3-bromo-2-methylphenyl)-(oxan-4-yl)methyl]propan-1-amine is CCCNC(c1cccc(Br)c1C)C1CCOCC1.
What is the InChIKey of N-[(3-bromo-2-methylphenyl)-(oxan-4-yl)methyl]propan-1-amine?
The InChIKey is IXKKXMBKIANASM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrNO/c1-3-9-18-16(13-7-10-19-11-8-13)14-5-4-6-15(17)12(14)2/h4-6,13,16,18H,3,7-11H2,1-2H3.
What are the key properties of N-[(3-bromo-2-methylphenyl)-(oxan-4-yl)methyl]propan-1-amine?
N-[(3-bromo-2-methylphenyl)-(oxan-4-yl)methyl]propan-1-amine has a molecular weight of 326.28 g/mol, XLogP of 4.22, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-2-methylphenyl)-(oxan-4-yl)methyl]propan-1-amine is sourced from PubChem (CID 115855832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).