N-[(4-bromo-2-chlorophenyl)methyl]-3-(oxolan-2-ylmethoxy)propan-1-amine

C15H21BrClNO2 — CID 115651725

IUPACN-[(4-bromo-2-chlorophenyl)methyl]-3-(oxolan-2-ylmethoxy)propan-1-amine
SMILESClc1cc(Br)ccc1CNCCCOCC1CCCO1
InChIInChI=1S/C15H21BrClNO2/c16-13-5-4-12(15(17)9-13)10-18-6-2-7-19-11-14-3-1-8-20-14/h4-5,9,14,18H,1-3,6-8,10-11H2
InChIKeyLIJRBFFPSNTVBV-UHFFFAOYSA-N
MW362.70 g/mol
LogP3.78
Rot. Bonds8

About N-[(4-bromo-2-chlorophenyl)methyl]-3-(oxolan-2-ylmethoxy)propan-1-amine

N-[(4-bromo-2-chlorophenyl)methyl]-3-(oxolan-2-ylmethoxy)propan-1-amine (PubChem CID 115651725) has the molecular formula C15H21BrClNO2 and a molecular weight of 362.70 g/mol. Its IUPAC name is N-[(4-bromo-2-chlorophenyl)methyl]-3-(oxolan-2-ylmethoxy)propan-1-amine.

Molecular Properties

Compound NameN-[(4-bromo-2-chlorophenyl)methyl]-3-(oxolan-2-ylmethoxy)propan-1-amine
PubChem CID115651725
Molecular FormulaC15H21BrClNO2
Molecular Weight362.70 g/mol
Exact Mass361.04
IUPAC NameN-[(4-bromo-2-chlorophenyl)methyl]-3-(oxolan-2-ylmethoxy)propan-1-amine
SMILESClc1cc(Br)ccc1CNCCCOCC1CCCO1
InChIInChI=1S/C15H21BrClNO2/c16-13-5-4-12(15(17)9-13)10-18-6-2-7-19-11-14-3-1-8-20-14/h4-5,9,14,18H,1-3,6-8,10-11H2
InChIKeyLIJRBFFPSNTVBV-UHFFFAOYSA-N
XLogP3.78
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.70
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[(2,4-dichlorophenyl)methyl]-3-(oxolan-2-ylmethoxy)propan-1-amine
CID 43081326
N-[(4-bromo-2-chlorophenyl)methyl]-2-(oxolan-2-yl)ethanamine
CID 115652022
N-[(2-chlorophenyl)methyl]-3-(oxolan-2-ylmethoxy)propan-1-amine
CID 43182486
N-[(4-bromo-3-chlorophenyl)methyl]-3-(oxolan-2-ylmethoxy)propan-1-amine
CID 103581519
N-[(2-bromo-4-methylphenyl)methyl]-3-(oxolan-2-ylmethoxy)propan-1-amine
CID 115556603
N-[(4-bromo-2-chlorophenyl)methyl]-3-(2-chloroethoxy)propan-1-amine
CID 106306137
N-[(2-cyclopropylphenyl)methyl]-3-(oxolan-2-ylmethoxy)propan-1-amine
CID 79883823
N-[(3,4-difluorophenyl)methyl]-3-(oxolan-2-ylmethoxy)propan-1-amine
CID 43182506
N-[(5-chloroquinolin-8-yl)methyl]-2-[[(2S)-oxolan-2-yl]methoxy]ethanamine
CID 97079648
3-(4-bromophenyl)-N-[3-(oxolan-2-ylmethoxy)propyl]cyclobutan-1-amine
CID 120605728
3-[[3-(oxolan-2-ylmethoxy)propylamino]methyl]-1H-quinolin-2-one
CID 119136098
3-(oxolan-2-ylmethoxy)-N-(pyrimidin-5-ylmethyl)propan-1-amine
CID 62760624

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-2-chlorophenyl)methyl]-3-(oxolan-2-ylmethoxy)propan-1-amine?
The IUPAC name of N-[(4-bromo-2-chlorophenyl)methyl]-3-(oxolan-2-ylmethoxy)propan-1-amine (CID 115651725) is N-[(4-bromo-2-chlorophenyl)methyl]-3-(oxolan-2-ylmethoxy)propan-1-amine.
What is the SMILES notation for N-[(4-bromo-2-chlorophenyl)methyl]-3-(oxolan-2-ylmethoxy)propan-1-amine?
The canonical SMILES for N-[(4-bromo-2-chlorophenyl)methyl]-3-(oxolan-2-ylmethoxy)propan-1-amine is Clc1cc(Br)ccc1CNCCCOCC1CCCO1.
What is the InChIKey of N-[(4-bromo-2-chlorophenyl)methyl]-3-(oxolan-2-ylmethoxy)propan-1-amine?
The InChIKey is LIJRBFFPSNTVBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrClNO2/c16-13-5-4-12(15(17)9-13)10-18-6-2-7-19-11-14-3-1-8-20-14/h4-5,9,14,18H,1-3,6-8,10-11H2.
What are the key properties of N-[(4-bromo-2-chlorophenyl)methyl]-3-(oxolan-2-ylmethoxy)propan-1-amine?
N-[(4-bromo-2-chlorophenyl)methyl]-3-(oxolan-2-ylmethoxy)propan-1-amine has a molecular weight of 362.70 g/mol, XLogP of 3.78, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-2-chlorophenyl)methyl]-3-(oxolan-2-ylmethoxy)propan-1-amine is sourced from PubChem (CID 115651725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).