1-(4-bromophenyl)-2-N-ethyl-3-N,3-N,3-trimethylpentane-2,3-diamine

C16H27BrN2 — CID 79064098

IUPAC1-(4-bromophenyl)-2-N-ethyl-3-N,3-N,3-trimethylpentane-2,3-diamine
SMILESCCNC(Cc1ccc(Br)cc1)C(C)(CC)N(C)C
InChIInChI=1S/C16H27BrN2/c1-6-16(3,19(4)5)15(18-7-2)12-13-8-10-14(17)11-9-13/h8-11,15,18H,6-7,12H2,1-5H3
InChIKeyNPTNYAYJKVSUMP-UHFFFAOYSA-N
MW327.31 g/mol
LogP3.70
Rot. Bonds7

About 1-(4-bromophenyl)-2-N-ethyl-3-N,3-N,3-trimethylpentane-2,3-diamine

1-(4-bromophenyl)-2-N-ethyl-3-N,3-N,3-trimethylpentane-2,3-diamine (PubChem CID 79064098) has the molecular formula C16H27BrN2 and a molecular weight of 327.31 g/mol. Its IUPAC name is 1-(4-bromophenyl)-2-N-ethyl-3-N,3-N,3-trimethylpentane-2,3-diamine.

Molecular Properties

Compound Name1-(4-bromophenyl)-2-N-ethyl-3-N,3-N,3-trimethylpentane-2,3-diamine
PubChem CID79064098
Molecular FormulaC16H27BrN2
Molecular Weight327.31 g/mol
Exact Mass326.14
IUPAC Name1-(4-bromophenyl)-2-N-ethyl-3-N,3-N,3-trimethylpentane-2,3-diamine
SMILESCCNC(Cc1ccc(Br)cc1)C(C)(CC)N(C)C
InChIInChI=1S/C16H27BrN2/c1-6-16(3,19(4)5)15(18-7-2)12-13-8-10-14(17)11-9-13/h8-11,15,18H,6-7,12H2,1-5H3
InChIKeyNPTNYAYJKVSUMP-UHFFFAOYSA-N
XLogP3.70
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 ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-bromo-4-fluorophenyl)-2-N-ethyl-3-N,3-N,3-trimethylpentane-2,3-diamine
CID 79063157
1-(5-bromothiophen-2-yl)-2-N-ethyl-3-N,3-N,3-trimethylpentane-2,3-diamine
CID 79063659
1-(4-ethylphenyl)-2-N,3-N,3-N,3-tetramethylpentane-2,3-diamine
CID 79063641
2-hydrazinyl-1-(4-iodophenyl)-N,N,3-trimethylpentan-3-amine
CID 105240562
1-(2-bromo-5-fluorophenyl)-2-N-ethyl-3-N,3-N,3-trimethylpentane-2,3-diamine
CID 79063287
2-N-ethyl-1-(4-fluorophenyl)-3-N,3-N,3-trimethylbutane-2,3-diamine
CID 79053308
1-(2,5-difluorophenyl)-2-N-ethyl-3-N,3-N,3-trimethylpentane-2,3-diamine
CID 79064460
1-(2,3-difluorophenyl)-2-N-ethyl-3-N,3-N,3-trimethylpentane-2,3-diamine
CID 79063285
N-ethyl-3,3-dimethyl-1-(4-methylphenyl)pentan-2-amine
CID 62678800
1-(4-bromo-1,3-dimethylpyrazol-5-yl)-2-N-ethyl-3-N,3-N,3-trimethylpentane-2,3-diamine
CID 79064714
1-(5-bromo-3-pyridinyl)-2-N,3-N,3-N-triethyl-3-methylpentane-2,3-diamine
CID 104802945
2-N-ethyl-3-N,3-N,3-trimethyl-1-[4-(trifluoromethyl)phenyl]butane-2,3-diamine
CID 79046053

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-2-N-ethyl-3-N,3-N,3-trimethylpentane-2,3-diamine?
The IUPAC name of 1-(4-bromophenyl)-2-N-ethyl-3-N,3-N,3-trimethylpentane-2,3-diamine (CID 79064098) is 1-(4-bromophenyl)-2-N-ethyl-3-N,3-N,3-trimethylpentane-2,3-diamine.
What is the SMILES notation for 1-(4-bromophenyl)-2-N-ethyl-3-N,3-N,3-trimethylpentane-2,3-diamine?
The canonical SMILES for 1-(4-bromophenyl)-2-N-ethyl-3-N,3-N,3-trimethylpentane-2,3-diamine is CCNC(Cc1ccc(Br)cc1)C(C)(CC)N(C)C.
What is the InChIKey of 1-(4-bromophenyl)-2-N-ethyl-3-N,3-N,3-trimethylpentane-2,3-diamine?
The InChIKey is NPTNYAYJKVSUMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27BrN2/c1-6-16(3,19(4)5)15(18-7-2)12-13-8-10-14(17)11-9-13/h8-11,15,18H,6-7,12H2,1-5H3.
What are the key properties of 1-(4-bromophenyl)-2-N-ethyl-3-N,3-N,3-trimethylpentane-2,3-diamine?
1-(4-bromophenyl)-2-N-ethyl-3-N,3-N,3-trimethylpentane-2,3-diamine has a molecular weight of 327.31 g/mol, XLogP of 3.70, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-2-N-ethyl-3-N,3-N,3-trimethylpentane-2,3-diamine is sourced from PubChem (CID 79064098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).