2-[(2-bromophenyl)methyl]-4-(2-methylpropoxy)-N-propylbutan-1-amine

C18H30BrNO — CID 106456752

IUPAC2-[(2-bromophenyl)methyl]-4-(2-methylpropoxy)-N-propylbutan-1-amine
SMILESCCCNCC(CCOCC(C)C)Cc1ccccc1Br
InChIInChI=1S/C18H30BrNO/c1-4-10-20-13-16(9-11-21-14-15(2)3)12-17-7-5-6-8-18(17)19/h5-8,15-16,20H,4,9-14H2,1-3H3
InChIKeyVDMAVQULPRKOAC-UHFFFAOYSA-N
MW356.35 g/mol
LogP4.67
Rot. Bonds11

About 2-[(2-bromophenyl)methyl]-4-(2-methylpropoxy)-N-propylbutan-1-amine

2-[(2-bromophenyl)methyl]-4-(2-methylpropoxy)-N-propylbutan-1-amine (PubChem CID 106456752) has the molecular formula C18H30BrNO and a molecular weight of 356.35 g/mol. Its IUPAC name is 2-[(2-bromophenyl)methyl]-4-(2-methylpropoxy)-N-propylbutan-1-amine.

Molecular Properties

Compound Name2-[(2-bromophenyl)methyl]-4-(2-methylpropoxy)-N-propylbutan-1-amine
PubChem CID106456752
Molecular FormulaC18H30BrNO
Molecular Weight356.35 g/mol
Exact Mass355.15
IUPAC Name2-[(2-bromophenyl)methyl]-4-(2-methylpropoxy)-N-propylbutan-1-amine
SMILESCCCNCC(CCOCC(C)C)Cc1ccccc1Br
InChIInChI=1S/C18H30BrNO/c1-4-10-20-13-16(9-11-21-14-15(2)3)12-17-7-5-6-8-18(17)19/h5-8,15-16,20H,4,9-14H2,1-3H3
InChIKeyVDMAVQULPRKOAC-UHFFFAOYSA-N
XLogP4.67
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 ≤ 54.67
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-[(2-bromophenyl)methyl]-6-methyl-N-propylheptan-1-amine
CID 83168303
2-[(2-bromophenyl)methyl]-4-[(2-methylpropan-2-yl)oxy]-N-propylbutan-1-amine
CID 115943389
2-[(2-bromophenyl)methyl]-N-methyl-4-(3-methylbutoxy)butan-1-amine
CID 62516836
N-ethyl-2-[(2-fluorophenyl)methyl]-4-(2-methylpropoxy)butan-1-amine
CID 106456726
N-ethyl-2-[(2-methoxyphenyl)methyl]-4-(2-methylpropoxy)butan-1-amine
CID 106456762
2-[(2-bromophenyl)methyl]-N-(2-methoxyethyl)-4-propan-2-yloxybutan-1-amine
CID 62719056
2-[(3-chlorophenyl)methyl]-4-(2-methylpropoxy)-N-propylbutan-1-amine
CID 106456686
2-[(2-bromophenyl)methyl]-N-ethyl-5-methylhexan-1-amine
CID 63520892
2-[(2-bromophenyl)methyl]-5-methoxy-N-(2-methoxyethyl)pentan-1-amine
CID 62718705
3-[(2-bromophenyl)methoxy]-2-methyl-N-propylpropan-1-amine
CID 103075011
1-bromo-2-[2-(bromomethyl)-4-(3-methylbutoxy)butyl]benzene
CID 66042556
N-[2-[(2-bromophenyl)methyl]-4-butoxybutyl]cyclopropanamine
CID 62514411

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromophenyl)methyl]-4-(2-methylpropoxy)-N-propylbutan-1-amine?
The IUPAC name of 2-[(2-bromophenyl)methyl]-4-(2-methylpropoxy)-N-propylbutan-1-amine (CID 106456752) is 2-[(2-bromophenyl)methyl]-4-(2-methylpropoxy)-N-propylbutan-1-amine.
What is the SMILES notation for 2-[(2-bromophenyl)methyl]-4-(2-methylpropoxy)-N-propylbutan-1-amine?
The canonical SMILES for 2-[(2-bromophenyl)methyl]-4-(2-methylpropoxy)-N-propylbutan-1-amine is CCCNCC(CCOCC(C)C)Cc1ccccc1Br.
What is the InChIKey of 2-[(2-bromophenyl)methyl]-4-(2-methylpropoxy)-N-propylbutan-1-amine?
The InChIKey is VDMAVQULPRKOAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30BrNO/c1-4-10-20-13-16(9-11-21-14-15(2)3)12-17-7-5-6-8-18(17)19/h5-8,15-16,20H,4,9-14H2,1-3H3.
What are the key properties of 2-[(2-bromophenyl)methyl]-4-(2-methylpropoxy)-N-propylbutan-1-amine?
2-[(2-bromophenyl)methyl]-4-(2-methylpropoxy)-N-propylbutan-1-amine has a molecular weight of 356.35 g/mol, XLogP of 4.67, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromophenyl)methyl]-4-(2-methylpropoxy)-N-propylbutan-1-amine is sourced from PubChem (CID 106456752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).