2-[(3-bromophenyl)methyl]-N-ethyl-4-propan-2-yloxybutan-1-amine

C16H26BrNO — CID 62514915

IUPAC2-[(3-bromophenyl)methyl]-N-ethyl-4-propan-2-yloxybutan-1-amine
SMILESCCNCC(CCOC(C)C)Cc1cccc(Br)c1
InChIInChI=1S/C16H26BrNO/c1-4-18-12-15(8-9-19-13(2)3)10-14-6-5-7-16(17)11-14/h5-7,11,13,15,18H,4,8-10,12H2,1-3H3
InChIKeyCKGDJQNGJXMDNX-UHFFFAOYSA-N
MW328.29 g/mol
LogP4.03
Rot. Bonds9

About 2-[(3-bromophenyl)methyl]-N-ethyl-4-propan-2-yloxybutan-1-amine

2-[(3-bromophenyl)methyl]-N-ethyl-4-propan-2-yloxybutan-1-amine (PubChem CID 62514915) has the molecular formula C16H26BrNO and a molecular weight of 328.29 g/mol. Its IUPAC name is 2-[(3-bromophenyl)methyl]-N-ethyl-4-propan-2-yloxybutan-1-amine.

Molecular Properties

Compound Name2-[(3-bromophenyl)methyl]-N-ethyl-4-propan-2-yloxybutan-1-amine
PubChem CID62514915
Molecular FormulaC16H26BrNO
Molecular Weight328.29 g/mol
Exact Mass327.12
IUPAC Name2-[(3-bromophenyl)methyl]-N-ethyl-4-propan-2-yloxybutan-1-amine
SMILESCCNCC(CCOC(C)C)Cc1cccc(Br)c1
InChIInChI=1S/C16H26BrNO/c1-4-18-12-15(8-9-19-13(2)3)10-14-6-5-7-16(17)11-14/h5-7,11,13,15,18H,4,8-10,12H2,1-3H3
InChIKeyCKGDJQNGJXMDNX-UHFFFAOYSA-N
XLogP4.03
TPSA21.26 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 ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(3-bromophenyl)-2-[(3-bromophenyl)methyl]-N-ethylpropan-1-amine
CID 63523539
2-[(3-bromophenyl)methyl]-N-ethylhexan-1-amine
CID 63523538
2-[(3-bromophenyl)methyl]-N-ethyl-4-(trifluoromethylsulfanyl)butan-1-amine
CID 116617658
2-[(3-bromophenyl)methyl]-N-ethyl-5-methylsulfonylpentan-1-amine
CID 63196166
2-[(3-bromophenyl)methyl]-N-ethyl-3-methylbutan-1-amine
CID 62528161
2-[(3-bromophenyl)methyl]-N,4-diethyloctan-1-amine
CID 63522817
2-[(3-bromophenyl)methyl]-N-(2-methoxyethyl)-4-propoxybutan-1-amine
CID 106456966
N-ethyl-2-[(2-methylphenyl)methyl]-4-propan-2-yloxybutan-1-amine
CID 62514748
2-[(3-bromophenyl)methyl]-N-propylheptan-1-amine
CID 63521929
N-ethyl-2-[(3-fluorophenyl)methyl]-4-(2-methylpropoxy)butan-1-amine
CID 106456673
4-ethoxy-N-ethyl-2-[(3-methoxyphenyl)methyl]butan-1-amine
CID 55210216
1-bromo-3-[2-(bromomethyl)-4-propoxybutyl]benzene
CID 106459640

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromophenyl)methyl]-N-ethyl-4-propan-2-yloxybutan-1-amine?
The IUPAC name of 2-[(3-bromophenyl)methyl]-N-ethyl-4-propan-2-yloxybutan-1-amine (CID 62514915) is 2-[(3-bromophenyl)methyl]-N-ethyl-4-propan-2-yloxybutan-1-amine.
What is the SMILES notation for 2-[(3-bromophenyl)methyl]-N-ethyl-4-propan-2-yloxybutan-1-amine?
The canonical SMILES for 2-[(3-bromophenyl)methyl]-N-ethyl-4-propan-2-yloxybutan-1-amine is CCNCC(CCOC(C)C)Cc1cccc(Br)c1.
What is the InChIKey of 2-[(3-bromophenyl)methyl]-N-ethyl-4-propan-2-yloxybutan-1-amine?
The InChIKey is CKGDJQNGJXMDNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26BrNO/c1-4-18-12-15(8-9-19-13(2)3)10-14-6-5-7-16(17)11-14/h5-7,11,13,15,18H,4,8-10,12H2,1-3H3.
What are the key properties of 2-[(3-bromophenyl)methyl]-N-ethyl-4-propan-2-yloxybutan-1-amine?
2-[(3-bromophenyl)methyl]-N-ethyl-4-propan-2-yloxybutan-1-amine has a molecular weight of 328.29 g/mol, XLogP of 4.03, 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]-N-ethyl-4-propan-2-yloxybutan-1-amine is sourced from PubChem (CID 62514915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).