2-N-[1-(3-bromophenyl)propyl]-1-N,1-N,3-trimethylbutane-1,2-diamine

C16H27BrN2 — CID 61477187

IUPAC2-N-[1-(3-bromophenyl)propyl]-1-N,1-N,3-trimethylbutane-1,2-diamine
SMILESCCC(NC(CN(C)C)C(C)C)c1cccc(Br)c1
InChIInChI=1S/C16H27BrN2/c1-6-15(13-8-7-9-14(17)10-13)18-16(12(2)3)11-19(4)5/h7-10,12,15-16,18H,6,11H2,1-5H3
InChIKeyIPIPMEBEUZHVOJ-UHFFFAOYSA-N
MW327.31 g/mol
LogP4.08
Rot. Bonds7

About 2-N-[1-(3-bromophenyl)propyl]-1-N,1-N,3-trimethylbutane-1,2-diamine

2-N-[1-(3-bromophenyl)propyl]-1-N,1-N,3-trimethylbutane-1,2-diamine (PubChem CID 61477187) has the molecular formula C16H27BrN2 and a molecular weight of 327.31 g/mol. Its IUPAC name is 2-N-[1-(3-bromophenyl)propyl]-1-N,1-N,3-trimethylbutane-1,2-diamine.

Molecular Properties

Compound Name2-N-[1-(3-bromophenyl)propyl]-1-N,1-N,3-trimethylbutane-1,2-diamine
PubChem CID61477187
Molecular FormulaC16H27BrN2
Molecular Weight327.31 g/mol
Exact Mass326.14
IUPAC Name2-N-[1-(3-bromophenyl)propyl]-1-N,1-N,3-trimethylbutane-1,2-diamine
SMILESCCC(NC(CN(C)C)C(C)C)c1cccc(Br)c1
InChIInChI=1S/C16H27BrN2/c1-6-15(13-8-7-9-14(17)10-13)18-16(12(2)3)11-19(4)5/h7-10,12,15-16,18H,6,11H2,1-5H3
InChIKeyIPIPMEBEUZHVOJ-UHFFFAOYSA-N
XLogP4.08
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.31
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-N-[1-(4-bromophenyl)propyl]-1-N,1-N,3-trimethylbutane-1,2-diamine
CID 61476843
3-N-[1-(3-bromophenyl)propyl]-1-N,1-N-dimethylbutane-1,3-diamine
CID 54963370
N-[1-(3-bromophenyl)propyl]butan-2-amine
CID 43756359
1-(3-bromophenyl)-2-[[1-(dimethylamino)-3-methylbutan-2-yl]amino]ethanol
CID 61477128
(2R)-1-[[(1R)-1-(3-bromophenyl)propyl]amino]propan-2-ol
CID 93288110
N-[1-(3-bromophenyl)propyl]but-3-yn-2-amine
CID 114415261
2-[1-(3-bromophenyl)propylamino]-3-methylbutanamide
CID 106344282
1-N-[1-(3-bromophenyl)propyl]-2-N,2-N,2-trimethylpropane-1,2-diamine
CID 43767790
2-[1-[[1-(dimethylamino)-3-methylbutan-2-yl]amino]propyl]phenol
CID 61476921
1-(3-bromophenyl)-N-[(1S)-1-(3-methylphenyl)ethyl]propan-1-amine
CID 81363349
3-[1-(3-bromophenyl)propylamino]-2-methylbutan-1-ol
CID 113262006
2-(3-bromophenyl)-2-(pentan-3-ylamino)ethanol
CID 115894663

Frequently Asked Questions

What is the IUPAC name of 2-N-[1-(3-bromophenyl)propyl]-1-N,1-N,3-trimethylbutane-1,2-diamine?
The IUPAC name of 2-N-[1-(3-bromophenyl)propyl]-1-N,1-N,3-trimethylbutane-1,2-diamine (CID 61477187) is 2-N-[1-(3-bromophenyl)propyl]-1-N,1-N,3-trimethylbutane-1,2-diamine.
What is the SMILES notation for 2-N-[1-(3-bromophenyl)propyl]-1-N,1-N,3-trimethylbutane-1,2-diamine?
The canonical SMILES for 2-N-[1-(3-bromophenyl)propyl]-1-N,1-N,3-trimethylbutane-1,2-diamine is CCC(NC(CN(C)C)C(C)C)c1cccc(Br)c1.
What is the InChIKey of 2-N-[1-(3-bromophenyl)propyl]-1-N,1-N,3-trimethylbutane-1,2-diamine?
The InChIKey is IPIPMEBEUZHVOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27BrN2/c1-6-15(13-8-7-9-14(17)10-13)18-16(12(2)3)11-19(4)5/h7-10,12,15-16,18H,6,11H2,1-5H3.
What are the key properties of 2-N-[1-(3-bromophenyl)propyl]-1-N,1-N,3-trimethylbutane-1,2-diamine?
2-N-[1-(3-bromophenyl)propyl]-1-N,1-N,3-trimethylbutane-1,2-diamine has a molecular weight of 327.31 g/mol, XLogP of 4.08, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[1-(3-bromophenyl)propyl]-1-N,1-N,3-trimethylbutane-1,2-diamine is sourced from PubChem (CID 61477187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).