N-[(4-bromophenyl)methyl]-2-(cyclopropylmethoxy)ethanamine;hydrochloride

C13H19BrClNO — CID 115618403

IUPACN-[(4-bromophenyl)methyl]-2-(cyclopropylmethoxy)ethanamine;hydrochloride
SMILESBrc1ccc(CNCCOCC2CC2)cc1.Cl
InChIInChI=1S/C13H18BrNO.ClH/c14-13-5-3-11(4-6-13)9-15-7-8-16-10-12-1-2-12;/h3-6,12,15H,1-2,7-10H2;1H
InChIKeyMFNPXSGZYOMLFG-UHFFFAOYSA-N
MW320.66 g/mol
LogP3.39
Rot. Bonds7

About N-[(4-bromophenyl)methyl]-2-(cyclopropylmethoxy)ethanamine;hydrochloride

N-[(4-bromophenyl)methyl]-2-(cyclopropylmethoxy)ethanamine;hydrochloride (PubChem CID 115618403) has the molecular formula C13H19BrClNO and a molecular weight of 320.66 g/mol. Its IUPAC name is N-[(4-bromophenyl)methyl]-2-(cyclopropylmethoxy)ethanamine;hydrochloride.

Molecular Properties

Compound NameN-[(4-bromophenyl)methyl]-2-(cyclopropylmethoxy)ethanamine;hydrochloride
PubChem CID115618403
Molecular FormulaC13H19BrClNO
Molecular Weight320.66 g/mol
Exact Mass319.03
IUPAC NameN-[(4-bromophenyl)methyl]-2-(cyclopropylmethoxy)ethanamine;hydrochloride
SMILESBrc1ccc(CNCCOCC2CC2)cc1.Cl
InChIInChI=1S/C13H18BrNO.ClH/c14-13-5-3-11(4-6-13)9-15-7-8-16-10-12-1-2-12;/h3-6,12,15H,1-2,7-10H2;1H
InChIKeyMFNPXSGZYOMLFG-UHFFFAOYSA-N
XLogP3.39
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.66
LogP ≤ 53.39
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
2-(cyclopropylmethoxy)-N-[(4-fluorophenyl)methyl]ethanamine
CID 103653259
N-[(3-bromophenyl)methyl]-2-(cyclopropylmethoxy)ethanamine
CID 103653164
N-[(4-bromo-3-chlorophenyl)methyl]-2-(cyclopropylmethoxy)ethanamine
CID 103581710
N-[(6-chloro-3-pyridinyl)methyl]-2-(cyclopropylmethoxy)ethanamine
CID 115683686
N-[(3-chlorophenyl)methyl]-2-(cyclopropylmethoxy)ethanamine;hydrochloride
CID 115618387
2-[2-[(4-bromophenyl)methylamino]ethoxy]ethanol
CID 17155127
N-benzyl-2-(oxan-4-ylmethoxy)ethanamine
CID 62585148
N-[(4-bromophenyl)methyl]-2-(2-methylpropoxy)ethanamine
CID 115584556
N-[(4-bromophenyl)methyl]-1-cyclopentylmethanamine
CID 43317301
N-[(4-bromophenyl)methyl]-1-(4-chlorocyclohexyl)methanamine
CID 106123141
5-[[2-(cyclopropylmethoxy)ethylamino]methyl]-2-methoxybenzonitrile
CID 103699306

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromophenyl)methyl]-2-(cyclopropylmethoxy)ethanamine;hydrochloride?
The IUPAC name of N-[(4-bromophenyl)methyl]-2-(cyclopropylmethoxy)ethanamine;hydrochloride (CID 115618403) is N-[(4-bromophenyl)methyl]-2-(cyclopropylmethoxy)ethanamine;hydrochloride.
What is the SMILES notation for N-[(4-bromophenyl)methyl]-2-(cyclopropylmethoxy)ethanamine;hydrochloride?
The canonical SMILES for N-[(4-bromophenyl)methyl]-2-(cyclopropylmethoxy)ethanamine;hydrochloride is Brc1ccc(CNCCOCC2CC2)cc1.Cl.
What is the InChIKey of N-[(4-bromophenyl)methyl]-2-(cyclopropylmethoxy)ethanamine;hydrochloride?
The InChIKey is MFNPXSGZYOMLFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO.ClH/c14-13-5-3-11(4-6-13)9-15-7-8-16-10-12-1-2-12;/h3-6,12,15H,1-2,7-10H2;1H.
What are the key properties of N-[(4-bromophenyl)methyl]-2-(cyclopropylmethoxy)ethanamine;hydrochloride?
N-[(4-bromophenyl)methyl]-2-(cyclopropylmethoxy)ethanamine;hydrochloride has a molecular weight of 320.66 g/mol, XLogP of 3.39, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromophenyl)methyl]-2-(cyclopropylmethoxy)ethanamine;hydrochloride is sourced from PubChem (CID 115618403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).