3-N-[(4-bromophenyl)methyl]-3-N,2-dimethyl-1-N-(2-methylpropyl)butane-1,3-diamine

C17H29BrN2 — CID 81011392

IUPAC3-N-[(4-bromophenyl)methyl]-3-N,2-dimethyl-1-N-(2-methylpropyl)butane-1,3-diamine
SMILESCC(C)CNCC(C)C(C)N(C)Cc1ccc(Br)cc1
InChIInChI=1S/C17H29BrN2/c1-13(2)10-19-11-14(3)15(4)20(5)12-16-6-8-17(18)9-7-16/h6-9,13-15,19H,10-12H2,1-5H3
InChIKeyHEMLBKZYZSAYCF-UHFFFAOYSA-N
MW341.34 g/mol
LogP4.15
Rot. Bonds8

About 3-N-[(4-bromophenyl)methyl]-3-N,2-dimethyl-1-N-(2-methylpropyl)butane-1,3-diamine

3-N-[(4-bromophenyl)methyl]-3-N,2-dimethyl-1-N-(2-methylpropyl)butane-1,3-diamine (PubChem CID 81011392) has the molecular formula C17H29BrN2 and a molecular weight of 341.34 g/mol. Its IUPAC name is 3-N-[(4-bromophenyl)methyl]-3-N,2-dimethyl-1-N-(2-methylpropyl)butane-1,3-diamine.

Molecular Properties

Compound Name3-N-[(4-bromophenyl)methyl]-3-N,2-dimethyl-1-N-(2-methylpropyl)butane-1,3-diamine
PubChem CID81011392
Molecular FormulaC17H29BrN2
Molecular Weight341.34 g/mol
Exact Mass340.15
IUPAC Name3-N-[(4-bromophenyl)methyl]-3-N,2-dimethyl-1-N-(2-methylpropyl)butane-1,3-diamine
SMILESCC(C)CNCC(C)C(C)N(C)Cc1ccc(Br)cc1
InChIInChI=1S/C17H29BrN2/c1-13(2)10-19-11-14(3)15(4)20(5)12-16-6-8-17(18)9-7-16/h6-9,13-15,19H,10-12H2,1-5H3
InChIKeyHEMLBKZYZSAYCF-UHFFFAOYSA-N
XLogP4.15
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.34
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-N-[(3-chlorophenyl)methyl]-3-N,2-dimethyl-1-N-(2-methylpropyl)butane-1,3-diamine
CID 81012842
2-N-[(4-bromophenyl)methyl]-1-N-ethyl-2-N-methylpropane-1,2-diamine
CID 62413127
3-N,2-dimethyl-3-N-[(4-methylphenyl)methyl]-1-N-propylbutane-1,3-diamine
CID 79414500
3-N-(furan-2-ylmethyl)-3-N,2-dimethyl-1-N-(2-methylpropyl)butane-1,3-diamine
CID 81011655
2-[(4-bromophenyl)methyl]-N-(2-methylpropyl)butan-1-amine
CID 63522949
3-N-[(4-methoxyphenyl)methyl]-1-N,3-N,2-trimethylbutane-1,3-diamine
CID 79409048
(2S)-2-[(4-bromophenyl)methyl-methylamino]-4-methylpentanoic acid
CID 70068903
3-N-[(5-bromothiophen-3-yl)methyl]-1-N-cyclopropyl-3-N,2-dimethylbutane-1,3-diamine
CID 79409590
2-N-[(4-chlorophenyl)methyl]-2-N-methyl-1-N-(2-methylpropyl)butane-1,2-diamine
CID 55069085
methyl 2-[(4-bromophenyl)methyl-methylamino]propanoate
CID 60705767
2-N-[(4-bromophenyl)methyl]-1-N-ethyl-3-methoxy-2-N-methylpropane-1,2-diamine
CID 103225090
2-[(4-bromophenyl)methyl-methylamino]propanedinitrile
CID 172561382

Frequently Asked Questions

What is the IUPAC name of 3-N-[(4-bromophenyl)methyl]-3-N,2-dimethyl-1-N-(2-methylpropyl)butane-1,3-diamine?
The IUPAC name of 3-N-[(4-bromophenyl)methyl]-3-N,2-dimethyl-1-N-(2-methylpropyl)butane-1,3-diamine (CID 81011392) is 3-N-[(4-bromophenyl)methyl]-3-N,2-dimethyl-1-N-(2-methylpropyl)butane-1,3-diamine.
What is the SMILES notation for 3-N-[(4-bromophenyl)methyl]-3-N,2-dimethyl-1-N-(2-methylpropyl)butane-1,3-diamine?
The canonical SMILES for 3-N-[(4-bromophenyl)methyl]-3-N,2-dimethyl-1-N-(2-methylpropyl)butane-1,3-diamine is CC(C)CNCC(C)C(C)N(C)Cc1ccc(Br)cc1.
What is the InChIKey of 3-N-[(4-bromophenyl)methyl]-3-N,2-dimethyl-1-N-(2-methylpropyl)butane-1,3-diamine?
The InChIKey is HEMLBKZYZSAYCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29BrN2/c1-13(2)10-19-11-14(3)15(4)20(5)12-16-6-8-17(18)9-7-16/h6-9,13-15,19H,10-12H2,1-5H3.
What are the key properties of 3-N-[(4-bromophenyl)methyl]-3-N,2-dimethyl-1-N-(2-methylpropyl)butane-1,3-diamine?
3-N-[(4-bromophenyl)methyl]-3-N,2-dimethyl-1-N-(2-methylpropyl)butane-1,3-diamine has a molecular weight of 341.34 g/mol, XLogP of 4.15, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[(4-bromophenyl)methyl]-3-N,2-dimethyl-1-N-(2-methylpropyl)butane-1,3-diamine is sourced from PubChem (CID 81011392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).