N-[(3-bromo-4-methoxyphenyl)methyl]-5-chloro-4-methylpentan-1-amine

C14H21BrClNO — CID 106153556

IUPACN-[(3-bromo-4-methoxyphenyl)methyl]-5-chloro-4-methylpentan-1-amine
SMILESCOc1ccc(CNCCCC(C)CCl)cc1Br
InChIInChI=1S/C14H21BrClNO/c1-11(9-16)4-3-7-17-10-12-5-6-14(18-2)13(15)8-12/h5-6,8,11,17H,3-4,7,9-10H2,1-2H3
InChIKeyNUXXTWRYEPOQQU-UHFFFAOYSA-N
MW334.69 g/mol
LogP4.20
Rot. Bonds8

About N-[(3-bromo-4-methoxyphenyl)methyl]-5-chloro-4-methylpentan-1-amine

N-[(3-bromo-4-methoxyphenyl)methyl]-5-chloro-4-methylpentan-1-amine (PubChem CID 106153556) has the molecular formula C14H21BrClNO and a molecular weight of 334.69 g/mol. Its IUPAC name is N-[(3-bromo-4-methoxyphenyl)methyl]-5-chloro-4-methylpentan-1-amine.

Molecular Properties

Compound NameN-[(3-bromo-4-methoxyphenyl)methyl]-5-chloro-4-methylpentan-1-amine
PubChem CID106153556
Molecular FormulaC14H21BrClNO
Molecular Weight334.69 g/mol
Exact Mass333.05
IUPAC NameN-[(3-bromo-4-methoxyphenyl)methyl]-5-chloro-4-methylpentan-1-amine
SMILESCOc1ccc(CNCCCC(C)CCl)cc1Br
InChIInChI=1S/C14H21BrClNO/c1-11(9-16)4-3-7-17-10-12-5-6-14(18-2)13(15)8-12/h5-6,8,11,17H,3-4,7,9-10H2,1-2H3
InChIKeyNUXXTWRYEPOQQU-UHFFFAOYSA-N
XLogP4.20
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.69
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-bromo-4-methoxyphenyl)methyl]-3-chloropropan-1-amine
CID 60663332
N-[(3-bromo-4-methoxyphenyl)methyl]-3-methylbutan-1-amine
CID 29223820
N-[(3-bromo-4-methoxyphenyl)methyl]-2-chloroethanamine
CID 65026221
2-bromo-4-(3-chloro-2-methylpropyl)-1-methoxybenzene
CID 66035628
N'-[(3-bromo-4-methoxyphenyl)methyl]-N-ethylpropane-1,3-diamine
CID 113410172
N-[(3-bromo-4-methoxyphenyl)methyl]-2-propan-2-yloxyethanamine
CID 113429904
5-[(3-bromo-4-methoxyphenyl)methylamino]pentan-1-ol
CID 29223834
N-[(3-bromophenyl)methyl]-5-chloro-4-methylpentan-1-amine
CID 106153014
4-chloro-N-[(3-fluoro-4-methoxyphenyl)methyl]pentan-1-amine
CID 106121926
5-[[(5-hydroxy-4-methylpentyl)amino]methyl]-2-methoxyphenol
CID 113340286
1-(3-bromo-4-methoxyphenyl)-N-(bromomethyl)methanamine
CID 115261861
3-[(3-bromo-4-methoxyphenyl)methylamino]-N-propan-2-ylpropanamide
CID 112684722

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-4-methoxyphenyl)methyl]-5-chloro-4-methylpentan-1-amine?
The IUPAC name of N-[(3-bromo-4-methoxyphenyl)methyl]-5-chloro-4-methylpentan-1-amine (CID 106153556) is N-[(3-bromo-4-methoxyphenyl)methyl]-5-chloro-4-methylpentan-1-amine.
What is the SMILES notation for N-[(3-bromo-4-methoxyphenyl)methyl]-5-chloro-4-methylpentan-1-amine?
The canonical SMILES for N-[(3-bromo-4-methoxyphenyl)methyl]-5-chloro-4-methylpentan-1-amine is COc1ccc(CNCCCC(C)CCl)cc1Br.
What is the InChIKey of N-[(3-bromo-4-methoxyphenyl)methyl]-5-chloro-4-methylpentan-1-amine?
The InChIKey is NUXXTWRYEPOQQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrClNO/c1-11(9-16)4-3-7-17-10-12-5-6-14(18-2)13(15)8-12/h5-6,8,11,17H,3-4,7,9-10H2,1-2H3.
What are the key properties of N-[(3-bromo-4-methoxyphenyl)methyl]-5-chloro-4-methylpentan-1-amine?
N-[(3-bromo-4-methoxyphenyl)methyl]-5-chloro-4-methylpentan-1-amine has a molecular weight of 334.69 g/mol, XLogP of 4.20, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-4-methoxyphenyl)methyl]-5-chloro-4-methylpentan-1-amine is sourced from PubChem (CID 106153556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).