2-(3-bromophenyl)-4-(3-methylbutoxy)-N-propylbutan-1-amine

C18H30BrNO — CID 79430248

IUPAC2-(3-bromophenyl)-4-(3-methylbutoxy)-N-propylbutan-1-amine
SMILESCCCNCC(CCOCCC(C)C)c1cccc(Br)c1
InChIInChI=1S/C18H30BrNO/c1-4-10-20-14-17(9-12-21-11-8-15(2)3)16-6-5-7-18(19)13-16/h5-7,13,15,17,20H,4,8-12,14H2,1-3H3
InChIKeyOJKPXEMZPWEVEJ-UHFFFAOYSA-N
MW356.35 g/mol
LogP4.99
Rot. Bonds11

About 2-(3-bromophenyl)-4-(3-methylbutoxy)-N-propylbutan-1-amine

2-(3-bromophenyl)-4-(3-methylbutoxy)-N-propylbutan-1-amine (PubChem CID 79430248) has the molecular formula C18H30BrNO and a molecular weight of 356.35 g/mol. Its IUPAC name is 2-(3-bromophenyl)-4-(3-methylbutoxy)-N-propylbutan-1-amine.

Molecular Properties

Compound Name2-(3-bromophenyl)-4-(3-methylbutoxy)-N-propylbutan-1-amine
PubChem CID79430248
Molecular FormulaC18H30BrNO
Molecular Weight356.35 g/mol
Exact Mass355.15
IUPAC Name2-(3-bromophenyl)-4-(3-methylbutoxy)-N-propylbutan-1-amine
SMILESCCCNCC(CCOCCC(C)C)c1cccc(Br)c1
InChIInChI=1S/C18H30BrNO/c1-4-10-20-14-17(9-12-21-11-8-15(2)3)16-6-5-7-18(19)13-16/h5-7,13,15,17,20H,4,8-12,14H2,1-3H3
InChIKeyOJKPXEMZPWEVEJ-UHFFFAOYSA-N
XLogP4.99
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.35
LogP ≤ 54.99
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

2-(3-fluorophenyl)-4-(3-methylbutoxy)-N-propylbutan-1-amine
CID 79432439
2-(4-bromophenyl)-4-(3-methylbutoxy)-N-propylbutan-1-amine
CID 79431850
2-(3-bromophenyl)-N-(2-methoxyethyl)-4-(2-methylpropoxy)butan-1-amine
CID 106457166
2-(3-bromophenyl)-N-propylbutan-1-amine
CID 79443196
2-(3-fluorophenyl)-4-propoxy-N-propylbutan-1-amine
CID 106457125
4-butoxy-2-(3-chlorophenyl)-N-propylbutan-1-amine
CID 79443466
2-(3-bromophenyl)-N-propyl-3-trimethylsilylpropan-1-amine
CID 106323813
2-(3-chlorophenyl)-4-(2-methoxyethoxy)-N-propylbutan-1-amine
CID 79443023
2-(3-bromophenyl)-N-tert-butyl-4-(2-methylpropoxy)butan-1-amine
CID 106457162
4-(3-methoxypropoxy)-2-(3-methylphenyl)-N-propylbutan-1-amine
CID 103183665
N-methyl-4-(3-methylbutoxy)-2-(3-methylphenyl)butan-1-amine
CID 79416931
2-(4-bromophenyl)-4-(3-methoxypropoxy)-N-propylbutan-1-amine
CID 103183685

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenyl)-4-(3-methylbutoxy)-N-propylbutan-1-amine?
The IUPAC name of 2-(3-bromophenyl)-4-(3-methylbutoxy)-N-propylbutan-1-amine (CID 79430248) is 2-(3-bromophenyl)-4-(3-methylbutoxy)-N-propylbutan-1-amine.
What is the SMILES notation for 2-(3-bromophenyl)-4-(3-methylbutoxy)-N-propylbutan-1-amine?
The canonical SMILES for 2-(3-bromophenyl)-4-(3-methylbutoxy)-N-propylbutan-1-amine is CCCNCC(CCOCCC(C)C)c1cccc(Br)c1.
What is the InChIKey of 2-(3-bromophenyl)-4-(3-methylbutoxy)-N-propylbutan-1-amine?
The InChIKey is OJKPXEMZPWEVEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30BrNO/c1-4-10-20-14-17(9-12-21-11-8-15(2)3)16-6-5-7-18(19)13-16/h5-7,13,15,17,20H,4,8-12,14H2,1-3H3.
What are the key properties of 2-(3-bromophenyl)-4-(3-methylbutoxy)-N-propylbutan-1-amine?
2-(3-bromophenyl)-4-(3-methylbutoxy)-N-propylbutan-1-amine has a molecular weight of 356.35 g/mol, XLogP of 4.99, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenyl)-4-(3-methylbutoxy)-N-propylbutan-1-amine is sourced from PubChem (CID 79430248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).