2-[(3-bromophenyl)methyl]-4-(3-methylbutoxy)butan-1-amine

C16H26BrNO — CID 62529993

IUPAC2-[(3-bromophenyl)methyl]-4-(3-methylbutoxy)butan-1-amine
SMILESCC(C)CCOCCC(CN)Cc1cccc(Br)c1
InChIInChI=1S/C16H26BrNO/c1-13(2)6-8-19-9-7-15(12-18)10-14-4-3-5-16(17)11-14/h3-5,11,13,15H,6-10,12,18H2,1-2H3
InChIKeyAVILNYHROPGKLW-UHFFFAOYSA-N
MW328.29 g/mol
LogP4.02
Rot. Bonds9

About 2-[(3-bromophenyl)methyl]-4-(3-methylbutoxy)butan-1-amine

2-[(3-bromophenyl)methyl]-4-(3-methylbutoxy)butan-1-amine (PubChem CID 62529993) has the molecular formula C16H26BrNO and a molecular weight of 328.29 g/mol. Its IUPAC name is 2-[(3-bromophenyl)methyl]-4-(3-methylbutoxy)butan-1-amine.

Molecular Properties

Compound Name2-[(3-bromophenyl)methyl]-4-(3-methylbutoxy)butan-1-amine
PubChem CID62529993
Molecular FormulaC16H26BrNO
Molecular Weight328.29 g/mol
Exact Mass327.12
IUPAC Name2-[(3-bromophenyl)methyl]-4-(3-methylbutoxy)butan-1-amine
SMILESCC(C)CCOCCC(CN)Cc1cccc(Br)c1
InChIInChI=1S/C16H26BrNO/c1-13(2)6-8-19-9-7-15(12-18)10-14-4-3-5-16(17)11-14/h3-5,11,13,15H,6-10,12,18H2,1-2H3
InChIKeyAVILNYHROPGKLW-UHFFFAOYSA-N
XLogP4.02
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.29
LogP ≤ 54.02
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-bromophenyl)methyl]-4-[2-(2-methoxyethoxy)ethoxy]butan-1-amine
CID 104566257
1-bromo-3-[2-(bromomethyl)-4-propoxybutyl]benzene
CID 106459640
2-[(3-bromophenyl)methyl]heptan-1-amine
CID 63495988
2-[(3-bromophenyl)methyl]-4-(2-methoxyethoxy)butan-1-ol
CID 66058450
2-[(3-bromophenyl)methyl]-4-ethoxybutan-1-ol
CID 66058870
1-bromo-3-[2-(chloromethyl)-4-ethoxybutyl]benzene
CID 66049447
2-(aminomethyl)-3-(3-bromophenyl)propan-1-ol;hydrochloride
CID 86811592
2-[(3-bromophenyl)methyl]-6-methylheptan-1-ol
CID 83168879
4-ethoxy-2-[(3-methoxyphenyl)methyl]butan-1-amine
CID 62529202
2-[(3-chlorophenyl)methyl]-4-(3-methylbutoxy)butan-1-ol
CID 66058445
1-bromo-3-(4-methylpentoxymethyl)benzene
CID 55219648
4-methoxy-2-[(3-methylphenyl)methyl]butan-1-amine
CID 62529986

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromophenyl)methyl]-4-(3-methylbutoxy)butan-1-amine?
The IUPAC name of 2-[(3-bromophenyl)methyl]-4-(3-methylbutoxy)butan-1-amine (CID 62529993) is 2-[(3-bromophenyl)methyl]-4-(3-methylbutoxy)butan-1-amine.
What is the SMILES notation for 2-[(3-bromophenyl)methyl]-4-(3-methylbutoxy)butan-1-amine?
The canonical SMILES for 2-[(3-bromophenyl)methyl]-4-(3-methylbutoxy)butan-1-amine is CC(C)CCOCCC(CN)Cc1cccc(Br)c1.
What is the InChIKey of 2-[(3-bromophenyl)methyl]-4-(3-methylbutoxy)butan-1-amine?
The InChIKey is AVILNYHROPGKLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26BrNO/c1-13(2)6-8-19-9-7-15(12-18)10-14-4-3-5-16(17)11-14/h3-5,11,13,15H,6-10,12,18H2,1-2H3.
What are the key properties of 2-[(3-bromophenyl)methyl]-4-(3-methylbutoxy)butan-1-amine?
2-[(3-bromophenyl)methyl]-4-(3-methylbutoxy)butan-1-amine has a molecular weight of 328.29 g/mol, XLogP of 4.02, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromophenyl)methyl]-4-(3-methylbutoxy)butan-1-amine is sourced from PubChem (CID 62529993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).