N-(2-bromoethyl)-N-[(3-methoxyphenyl)methyl]propan-1-amine

C13H20BrNO — CID 80679564

IUPACN-(2-bromoethyl)-N-[(3-methoxyphenyl)methyl]propan-1-amine
SMILESCCCN(CCBr)Cc1cccc(OC)c1
InChIInChI=1S/C13H20BrNO/c1-3-8-15(9-7-14)11-12-5-4-6-13(10-12)16-2/h4-6,10H,3,7-9,11H2,1-2H3
InChIKeyOSPZXPDPENNCGN-UHFFFAOYSA-N
MW286.21 g/mol
LogP3.30
Rot. Bonds7

About N-(2-bromoethyl)-N-[(3-methoxyphenyl)methyl]propan-1-amine

N-(2-bromoethyl)-N-[(3-methoxyphenyl)methyl]propan-1-amine (PubChem CID 80679564) has the molecular formula C13H20BrNO and a molecular weight of 286.21 g/mol. Its IUPAC name is N-(2-bromoethyl)-N-[(3-methoxyphenyl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-(2-bromoethyl)-N-[(3-methoxyphenyl)methyl]propan-1-amine
PubChem CID80679564
Molecular FormulaC13H20BrNO
Molecular Weight286.21 g/mol
Exact Mass285.07
IUPAC NameN-(2-bromoethyl)-N-[(3-methoxyphenyl)methyl]propan-1-amine
SMILESCCCN(CCBr)Cc1cccc(OC)c1
InChIInChI=1S/C13H20BrNO/c1-3-8-15(9-7-14)11-12-5-4-6-13(10-12)16-2/h4-6,10H,3,7-9,11H2,1-2H3
InChIKeyOSPZXPDPENNCGN-UHFFFAOYSA-N
XLogP3.30
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.21
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(3-methoxyphenyl)methyl-propylamino]ethanol
CID 60692004
N-benzyl-2-bromo-N-[(3-methoxyphenyl)methyl]ethanamine
CID 80679001
N-(2-bromoethyl)-N-[(3,4-dimethoxyphenyl)methyl]propan-1-amine
CID 80680489
N-benzyl-N-[(3-methoxyphenyl)methyl]ethanamine
CID 70971804
N-[(3-bromophenyl)methyl]-N-propylpropan-1-amine
CID 60684600
3-[[ethyl-[(3-methoxyphenyl)methyl]amino]methyl]aniline
CID 43459109
N,N-diethyl-2-(3-methoxyphenyl)ethanamine
CID 69380986
1-methoxy-3-propylbenzene
CID 14270128
2-chloro-N-[(3-methoxyphenyl)methyl]-N-propylacetamide
CID 39357859
(2S)-1-[benzyl-[(3-methoxyphenyl)methyl]amino]pentan-2-ol
CID 93162073
3-chloro-N-[(3-methoxyphenyl)methyl]-N-methylpropan-1-amine
CID 61417614
1-ethyl-3-methoxybenzene;hydrofluoride
CID 174493623

Frequently Asked Questions

What is the IUPAC name of N-(2-bromoethyl)-N-[(3-methoxyphenyl)methyl]propan-1-amine?
The IUPAC name of N-(2-bromoethyl)-N-[(3-methoxyphenyl)methyl]propan-1-amine (CID 80679564) is N-(2-bromoethyl)-N-[(3-methoxyphenyl)methyl]propan-1-amine.
What is the SMILES notation for N-(2-bromoethyl)-N-[(3-methoxyphenyl)methyl]propan-1-amine?
The canonical SMILES for N-(2-bromoethyl)-N-[(3-methoxyphenyl)methyl]propan-1-amine is CCCN(CCBr)Cc1cccc(OC)c1.
What is the InChIKey of N-(2-bromoethyl)-N-[(3-methoxyphenyl)methyl]propan-1-amine?
The InChIKey is OSPZXPDPENNCGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrNO/c1-3-8-15(9-7-14)11-12-5-4-6-13(10-12)16-2/h4-6,10H,3,7-9,11H2,1-2H3.
What are the key properties of N-(2-bromoethyl)-N-[(3-methoxyphenyl)methyl]propan-1-amine?
N-(2-bromoethyl)-N-[(3-methoxyphenyl)methyl]propan-1-amine has a molecular weight of 286.21 g/mol, XLogP of 3.30, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoethyl)-N-[(3-methoxyphenyl)methyl]propan-1-amine is sourced from PubChem (CID 80679564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).