N-[(4-bromo-3-chlorophenyl)methyl]-2-(cyclopropylmethoxy)ethanamine

C13H17BrClNO — CID 103581710

IUPACN-[(4-bromo-3-chlorophenyl)methyl]-2-(cyclopropylmethoxy)ethanamine
SMILESClc1cc(CNCCOCC2CC2)ccc1Br
InChIInChI=1S/C13H17BrClNO/c14-12-4-3-11(7-13(12)15)8-16-5-6-17-9-10-1-2-10/h3-4,7,10,16H,1-2,5-6,8-9H2
InChIKeyCPBOHGNKURRQNO-UHFFFAOYSA-N
MW318.64 g/mol
LogP3.62
Rot. Bonds7

About N-[(4-bromo-3-chlorophenyl)methyl]-2-(cyclopropylmethoxy)ethanamine

N-[(4-bromo-3-chlorophenyl)methyl]-2-(cyclopropylmethoxy)ethanamine (PubChem CID 103581710) has the molecular formula C13H17BrClNO and a molecular weight of 318.64 g/mol. Its IUPAC name is N-[(4-bromo-3-chlorophenyl)methyl]-2-(cyclopropylmethoxy)ethanamine.

Molecular Properties

Compound NameN-[(4-bromo-3-chlorophenyl)methyl]-2-(cyclopropylmethoxy)ethanamine
PubChem CID103581710
Molecular FormulaC13H17BrClNO
Molecular Weight318.64 g/mol
Exact Mass317.02
IUPAC NameN-[(4-bromo-3-chlorophenyl)methyl]-2-(cyclopropylmethoxy)ethanamine
SMILESClc1cc(CNCCOCC2CC2)ccc1Br
InChIInChI=1S/C13H17BrClNO/c14-12-4-3-11(7-13(12)15)8-16-5-6-17-9-10-1-2-10/h3-4,7,10,16H,1-2,5-6,8-9H2
InChIKeyCPBOHGNKURRQNO-UHFFFAOYSA-N
XLogP3.62
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.64
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-[(4-chlorophenyl)methyl]-2-(cyclopropylmethoxy)ethanamine
CID 103653224
N-[(4-bromophenyl)methyl]-2-(cyclopropylmethoxy)ethanamine;hydrochloride
CID 115618403
N-[(3-bromophenyl)methyl]-2-(cyclopropylmethoxy)ethanamine
CID 103653164
N-[(4-bromo-3-chlorophenyl)methyl]-3-(oxolan-2-ylmethoxy)propan-1-amine
CID 103581519
N-[(4-bromo-3-chlorophenyl)methyl]-2-methoxyethanamine
CID 81294847
N-[(3-chlorophenyl)methyl]-2-(cyclopropylmethoxy)ethanamine;hydrochloride
CID 115618387
N-[(4-bromo-3-chlorophenyl)methyl]-1-(4-methylcyclohexyl)methanamine
CID 114076532
N-[(6-chloro-3-pyridinyl)methyl]-2-(cyclopropylmethoxy)ethanamine
CID 115683686
2-(cyclopropylmethoxy)-N-[(4-fluorophenyl)methyl]ethanamine
CID 103653259
N-[(4-bromo-3-chlorophenyl)methyl]-2-(1-methylpiperidin-4-yl)ethanamine
CID 103581684
2-chloro-N-[2-(cyclopropylmethoxy)ethyl]-N-methyl-4-(propylaminomethyl)aniline
CID 81144926
5-[[2-(cyclopropylmethoxy)ethylamino]methyl]-2-methoxybenzonitrile
CID 103699306

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-3-chlorophenyl)methyl]-2-(cyclopropylmethoxy)ethanamine?
The IUPAC name of N-[(4-bromo-3-chlorophenyl)methyl]-2-(cyclopropylmethoxy)ethanamine (CID 103581710) is N-[(4-bromo-3-chlorophenyl)methyl]-2-(cyclopropylmethoxy)ethanamine.
What is the SMILES notation for N-[(4-bromo-3-chlorophenyl)methyl]-2-(cyclopropylmethoxy)ethanamine?
The canonical SMILES for N-[(4-bromo-3-chlorophenyl)methyl]-2-(cyclopropylmethoxy)ethanamine is Clc1cc(CNCCOCC2CC2)ccc1Br.
What is the InChIKey of N-[(4-bromo-3-chlorophenyl)methyl]-2-(cyclopropylmethoxy)ethanamine?
The InChIKey is CPBOHGNKURRQNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrClNO/c14-12-4-3-11(7-13(12)15)8-16-5-6-17-9-10-1-2-10/h3-4,7,10,16H,1-2,5-6,8-9H2.
What are the key properties of N-[(4-bromo-3-chlorophenyl)methyl]-2-(cyclopropylmethoxy)ethanamine?
N-[(4-bromo-3-chlorophenyl)methyl]-2-(cyclopropylmethoxy)ethanamine has a molecular weight of 318.64 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-[(4-bromo-3-chlorophenyl)methyl]-2-(cyclopropylmethoxy)ethanamine is sourced from PubChem (CID 103581710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).