N-[(5-bromo-2-chlorophenyl)methyl]-3-ethoxypropan-1-amine

C12H17BrClNO — CID 115731964

IUPACN-[(5-bromo-2-chlorophenyl)methyl]-3-ethoxypropan-1-amine
SMILESCCOCCCNCc1cc(Br)ccc1Cl
InChIInChI=1S/C12H17BrClNO/c1-2-16-7-3-6-15-9-10-8-11(13)4-5-12(10)14/h4-5,8,15H,2-3,6-7,9H2,1H3
InChIKeyXBCCXDXXJBXNIM-UHFFFAOYSA-N
MW306.63 g/mol
LogP3.62
Rot. Bonds7

About N-[(5-bromo-2-chlorophenyl)methyl]-3-ethoxypropan-1-amine

N-[(5-bromo-2-chlorophenyl)methyl]-3-ethoxypropan-1-amine (PubChem CID 115731964) has the molecular formula C12H17BrClNO and a molecular weight of 306.63 g/mol. Its IUPAC name is N-[(5-bromo-2-chlorophenyl)methyl]-3-ethoxypropan-1-amine.

Molecular Properties

Compound NameN-[(5-bromo-2-chlorophenyl)methyl]-3-ethoxypropan-1-amine
PubChem CID115731964
Molecular FormulaC12H17BrClNO
Molecular Weight306.63 g/mol
Exact Mass305.02
IUPAC NameN-[(5-bromo-2-chlorophenyl)methyl]-3-ethoxypropan-1-amine
SMILESCCOCCCNCc1cc(Br)ccc1Cl
InChIInChI=1S/C12H17BrClNO/c1-2-16-7-3-6-15-9-10-8-11(13)4-5-12(10)14/h4-5,8,15H,2-3,6-7,9H2,1H3
InChIKeyXBCCXDXXJBXNIM-UHFFFAOYSA-N
XLogP3.62
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.63
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(2-chloro-5-fluorophenyl)methyl]-3-ethoxypropan-1-amine
CID 102615423
N-[(5-bromo-2-chlorophenyl)methyl]-4-methoxybutan-1-amine
CID 115732088
N-[(4-bromo-2-fluorophenyl)methyl]-3-ethoxypropan-1-amine
CID 43242817
N-[(4-bromo-2-chlorophenyl)methyl]-3-(2-chloroethoxy)propan-1-amine
CID 106306137
N-[(5-bromo-2-chlorophenyl)methyl]-2-propan-2-yloxyethanamine
CID 104588161
N-[(2-chloro-4,5-diethoxyphenyl)methyl]-3-ethoxypropan-1-amine
CID 66532498
N-[(3,4-dichlorophenyl)methyl]-3-ethoxypropan-1-amine
CID 4719417
2-[4-bromo-2-[(3-ethoxypropylamino)methyl]phenoxy]acetamide;hydrochloride
CID 17053775
1-[(5-bromo-2-chlorophenyl)methylamino]pentan-3-ol
CID 115732835
N-[(3,5-dibromo-2-propoxyphenyl)methyl]-3-ethoxypropan-1-amine
CID 29224940
N-[(4-bromophenyl)methyl]-4-ethoxybutan-1-amine
CID 115584489
N-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-3-butoxypropan-1-amine
CID 17207665

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-chlorophenyl)methyl]-3-ethoxypropan-1-amine?
The IUPAC name of N-[(5-bromo-2-chlorophenyl)methyl]-3-ethoxypropan-1-amine (CID 115731964) is N-[(5-bromo-2-chlorophenyl)methyl]-3-ethoxypropan-1-amine.
What is the SMILES notation for N-[(5-bromo-2-chlorophenyl)methyl]-3-ethoxypropan-1-amine?
The canonical SMILES for N-[(5-bromo-2-chlorophenyl)methyl]-3-ethoxypropan-1-amine is CCOCCCNCc1cc(Br)ccc1Cl.
What is the InChIKey of N-[(5-bromo-2-chlorophenyl)methyl]-3-ethoxypropan-1-amine?
The InChIKey is XBCCXDXXJBXNIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrClNO/c1-2-16-7-3-6-15-9-10-8-11(13)4-5-12(10)14/h4-5,8,15H,2-3,6-7,9H2,1H3.
What are the key properties of N-[(5-bromo-2-chlorophenyl)methyl]-3-ethoxypropan-1-amine?
N-[(5-bromo-2-chlorophenyl)methyl]-3-ethoxypropan-1-amine has a molecular weight of 306.63 g/mol, XLogP of 3.62, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2-chlorophenyl)methyl]-3-ethoxypropan-1-amine is sourced from PubChem (CID 115731964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).