N-[(3-bromophenyl)methyl]-2-(cyclopropylmethoxy)ethanamine

C13H18BrNO — CID 103653164

IUPACN-[(3-bromophenyl)methyl]-2-(cyclopropylmethoxy)ethanamine
SMILESBrc1cccc(CNCCOCC2CC2)c1
InChIInChI=1S/C13H18BrNO/c14-13-3-1-2-12(8-13)9-15-6-7-16-10-11-4-5-11/h1-3,8,11,15H,4-7,9-10H2
InChIKeyBJZYUJYZXPNYMC-UHFFFAOYSA-N
MW284.20 g/mol
LogP2.97
Rot. Bonds7

About N-[(3-bromophenyl)methyl]-2-(cyclopropylmethoxy)ethanamine

N-[(3-bromophenyl)methyl]-2-(cyclopropylmethoxy)ethanamine (PubChem CID 103653164) has the molecular formula C13H18BrNO and a molecular weight of 284.20 g/mol. Its IUPAC name is N-[(3-bromophenyl)methyl]-2-(cyclopropylmethoxy)ethanamine.

Molecular Properties

Compound NameN-[(3-bromophenyl)methyl]-2-(cyclopropylmethoxy)ethanamine
PubChem CID103653164
Molecular FormulaC13H18BrNO
Molecular Weight284.20 g/mol
Exact Mass283.06
IUPAC NameN-[(3-bromophenyl)methyl]-2-(cyclopropylmethoxy)ethanamine
SMILESBrc1cccc(CNCCOCC2CC2)c1
InChIInChI=1S/C13H18BrNO/c14-13-3-1-2-12(8-13)9-15-6-7-16-10-11-4-5-11/h1-3,8,11,15H,4-7,9-10H2
InChIKeyBJZYUJYZXPNYMC-UHFFFAOYSA-N
XLogP2.97
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.20
LogP ≤ 52.97
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-[(3-chlorophenyl)methyl]-2-(cyclopropylmethoxy)ethanamine;hydrochloride
CID 115618387
N-[(4-bromophenyl)methyl]-2-(cyclopropylmethoxy)ethanamine;hydrochloride
CID 115618403
N-[(4-bromo-3-chlorophenyl)methyl]-2-(cyclopropylmethoxy)ethanamine
CID 103581710
N-[(3-bromophenyl)methyl]-2-(3-methoxypropoxy)ethanamine
CID 103178728
1-[(3-bromophenyl)methyl]-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111391340
N-[(3-bromophenyl)methyl]-1-cyclobutylmethanamine
CID 43298546
N-[(3-bromophenyl)methyl]-1-(4-ethylcyclohexyl)methanamine
CID 63451744
N-[(4-chlorophenyl)methyl]-2-(cyclopropylmethoxy)ethanamine
CID 103653224
N-[(3-bromophenyl)methyl]-1-cyclohexylmethanamine
CID 43215546
2-(cyclopropylmethoxy)-N-[(4-fluorophenyl)methyl]ethanamine
CID 103653259
N-benzyl-2-(oxan-4-ylmethoxy)ethanamine
CID 62585148
1-(3-bromophenyl)-3-(cyclopropylmethoxy)propan-2-amine
CID 106931250

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromophenyl)methyl]-2-(cyclopropylmethoxy)ethanamine?
The IUPAC name of N-[(3-bromophenyl)methyl]-2-(cyclopropylmethoxy)ethanamine (CID 103653164) is N-[(3-bromophenyl)methyl]-2-(cyclopropylmethoxy)ethanamine.
What is the SMILES notation for N-[(3-bromophenyl)methyl]-2-(cyclopropylmethoxy)ethanamine?
The canonical SMILES for N-[(3-bromophenyl)methyl]-2-(cyclopropylmethoxy)ethanamine is Brc1cccc(CNCCOCC2CC2)c1.
What is the InChIKey of N-[(3-bromophenyl)methyl]-2-(cyclopropylmethoxy)ethanamine?
The InChIKey is BJZYUJYZXPNYMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO/c14-13-3-1-2-12(8-13)9-15-6-7-16-10-11-4-5-11/h1-3,8,11,15H,4-7,9-10H2.
What are the key properties of N-[(3-bromophenyl)methyl]-2-(cyclopropylmethoxy)ethanamine?
N-[(3-bromophenyl)methyl]-2-(cyclopropylmethoxy)ethanamine has a molecular weight of 284.20 g/mol, XLogP of 2.97, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromophenyl)methyl]-2-(cyclopropylmethoxy)ethanamine is sourced from PubChem (CID 103653164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).