N-[(3-bromophenyl)methyl]-3-methoxy-3-methylbutan-1-amine

C13H20BrNO — CID 103033220

IUPACN-[(3-bromophenyl)methyl]-3-methoxy-3-methylbutan-1-amine
SMILESCOC(C)(C)CCNCc1cccc(Br)c1
InChIInChI=1S/C13H20BrNO/c1-13(2,16-3)7-8-15-10-11-5-4-6-12(14)9-11/h4-6,9,15H,7-8,10H2,1-3H3
InChIKeyKSXIHJDOIBCVNH-UHFFFAOYSA-N
MW286.21 g/mol
LogP3.35
Rot. Bonds6

About N-[(3-bromophenyl)methyl]-3-methoxy-3-methylbutan-1-amine

N-[(3-bromophenyl)methyl]-3-methoxy-3-methylbutan-1-amine (PubChem CID 103033220) has the molecular formula C13H20BrNO and a molecular weight of 286.21 g/mol. Its IUPAC name is N-[(3-bromophenyl)methyl]-3-methoxy-3-methylbutan-1-amine.

Molecular Properties

Compound NameN-[(3-bromophenyl)methyl]-3-methoxy-3-methylbutan-1-amine
PubChem CID103033220
Molecular FormulaC13H20BrNO
Molecular Weight286.21 g/mol
Exact Mass285.07
IUPAC NameN-[(3-bromophenyl)methyl]-3-methoxy-3-methylbutan-1-amine
SMILESCOC(C)(C)CCNCc1cccc(Br)c1
InChIInChI=1S/C13H20BrNO/c1-13(2,16-3)7-8-15-10-11-5-4-6-12(14)9-11/h4-6,9,15H,7-8,10H2,1-3H3
InChIKeyKSXIHJDOIBCVNH-UHFFFAOYSA-N
XLogP3.35
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.21
LogP ≤ 53.35
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-bromophenyl)methyl]-N-methylbutane-1,4-diamine
CID 115201979
N-[(3-bromophenyl)methyl]-2-ethoxy-2-methylpropan-1-amine
CID 114940760
N-[(3-bromophenyl)methyl]-2-(3-methoxypropoxy)ethanamine
CID 103178728
2-[(3-bromophenyl)methylamino]ethanol;hydrochloride
CID 2960455
N-[(4-ethylphenyl)methyl]-3-methoxy-3-methylbutan-1-amine
CID 106899543
2-[(3-bromophenyl)methylamino]ethanol chloride
CID 53350733
3-N-[(3-bromophenyl)methyl]-3-methylbutane-1,3-diamine
CID 115134766
N-[(3-bromophenyl)methyl]-2,2-dimethoxyethanamine
CID 60657346
N-[[3-[(3-bromophenyl)methoxymethyl]phenyl]methyl]propan-1-amine
CID 82808184
N-[(3-bromophenyl)methyl]-5-methylsulfanylpentan-1-amine
CID 104923082
N-[(3-bromophenyl)methyl]-3-chloro-2,2-dimethylpropan-1-amine
CID 115363415
1-(3-bromophenyl)-5-methoxy-5-methylhexan-2-one
CID 103024454

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromophenyl)methyl]-3-methoxy-3-methylbutan-1-amine?
The IUPAC name of N-[(3-bromophenyl)methyl]-3-methoxy-3-methylbutan-1-amine (CID 103033220) is N-[(3-bromophenyl)methyl]-3-methoxy-3-methylbutan-1-amine.
What is the SMILES notation for N-[(3-bromophenyl)methyl]-3-methoxy-3-methylbutan-1-amine?
The canonical SMILES for N-[(3-bromophenyl)methyl]-3-methoxy-3-methylbutan-1-amine is COC(C)(C)CCNCc1cccc(Br)c1.
What is the InChIKey of N-[(3-bromophenyl)methyl]-3-methoxy-3-methylbutan-1-amine?
The InChIKey is KSXIHJDOIBCVNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrNO/c1-13(2,16-3)7-8-15-10-11-5-4-6-12(14)9-11/h4-6,9,15H,7-8,10H2,1-3H3.
What are the key properties of N-[(3-bromophenyl)methyl]-3-methoxy-3-methylbutan-1-amine?
N-[(3-bromophenyl)methyl]-3-methoxy-3-methylbutan-1-amine has a molecular weight of 286.21 g/mol, XLogP of 3.35, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromophenyl)methyl]-3-methoxy-3-methylbutan-1-amine is sourced from PubChem (CID 103033220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).