2-N-[(2-bromophenyl)methyl]-2-N,2-dimethylheptane-1,2-diamine

C16H27BrN2 — CID 80558338

IUPAC2-N-[(2-bromophenyl)methyl]-2-N,2-dimethylheptane-1,2-diamine
SMILESCCCCCC(C)(CN)N(C)Cc1ccccc1Br
InChIInChI=1S/C16H27BrN2/c1-4-5-8-11-16(2,13-18)19(3)12-14-9-6-7-10-15(14)17/h6-7,9-10H,4-5,8,11-13,18H2,1-3H3
InChIKeyIZYFSDUJZXYWJH-UHFFFAOYSA-N
MW327.31 g/mol
LogP4.18
Rot. Bonds8

About 2-N-[(2-bromophenyl)methyl]-2-N,2-dimethylheptane-1,2-diamine

2-N-[(2-bromophenyl)methyl]-2-N,2-dimethylheptane-1,2-diamine (PubChem CID 80558338) has the molecular formula C16H27BrN2 and a molecular weight of 327.31 g/mol. Its IUPAC name is 2-N-[(2-bromophenyl)methyl]-2-N,2-dimethylheptane-1,2-diamine.

Molecular Properties

Compound Name2-N-[(2-bromophenyl)methyl]-2-N,2-dimethylheptane-1,2-diamine
PubChem CID80558338
Molecular FormulaC16H27BrN2
Molecular Weight327.31 g/mol
Exact Mass326.14
IUPAC Name2-N-[(2-bromophenyl)methyl]-2-N,2-dimethylheptane-1,2-diamine
SMILESCCCCCC(C)(CN)N(C)Cc1ccccc1Br
InChIInChI=1S/C16H27BrN2/c1-4-5-8-11-16(2,13-18)19(3)12-14-9-6-7-10-15(14)17/h6-7,9-10H,4-5,8,11-13,18H2,1-3H3
InChIKeyIZYFSDUJZXYWJH-UHFFFAOYSA-N
XLogP4.18
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.31
LogP ≤ 54.18
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-N-[(2-fluorophenyl)methyl]-2-N,2-dimethylnonane-1,2-diamine
CID 63470423
2-N,2-dimethyl-2-N-[(2-methylfuran-3-yl)methyl]heptane-1,2-diamine
CID 80558446
2-N-butyl-2-N,2-dimethylnonane-1,2-diamine
CID 43089517
2-N,2-dimethyl-2-N-pentylnonane-1,2-diamine
CID 43294671
2-N,2-dimethyl-2-N-(2-thiophen-2-ylethyl)nonane-1,2-diamine
CID 79476491
2-N-benzyl-2-N-ethyl-2-methylnonane-1,2-diamine
CID 43130163
N-(2-bromoethyl)-N-[(2-bromophenyl)methyl]butan-1-amine
CID 80672295
2-N,2-dimethyl-2-N-[(2-methyl-1,3-thiazol-4-yl)methyl]heptane-1,2-diamine
CID 80557362
2-N-[(2-bromophenyl)methyl]-2-ethyl-2-N,4-dimethylhexane-1,2-diamine
CID 63471940
2-N-benzyl-2-N,2-dimethylbutane-1,2-diamine
CID 24696909
2-N,2-dimethyl-2-N-[(1-methylimidazol-2-yl)methyl]nonane-1,2-diamine
CID 63013198
N'-[(2-bromophenyl)methyl]-N'-methylhexane-1,6-diamine
CID 61420007

Frequently Asked Questions

What is the IUPAC name of 2-N-[(2-bromophenyl)methyl]-2-N,2-dimethylheptane-1,2-diamine?
The IUPAC name of 2-N-[(2-bromophenyl)methyl]-2-N,2-dimethylheptane-1,2-diamine (CID 80558338) is 2-N-[(2-bromophenyl)methyl]-2-N,2-dimethylheptane-1,2-diamine.
What is the SMILES notation for 2-N-[(2-bromophenyl)methyl]-2-N,2-dimethylheptane-1,2-diamine?
The canonical SMILES for 2-N-[(2-bromophenyl)methyl]-2-N,2-dimethylheptane-1,2-diamine is CCCCCC(C)(CN)N(C)Cc1ccccc1Br.
What is the InChIKey of 2-N-[(2-bromophenyl)methyl]-2-N,2-dimethylheptane-1,2-diamine?
The InChIKey is IZYFSDUJZXYWJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27BrN2/c1-4-5-8-11-16(2,13-18)19(3)12-14-9-6-7-10-15(14)17/h6-7,9-10H,4-5,8,11-13,18H2,1-3H3.
What are the key properties of 2-N-[(2-bromophenyl)methyl]-2-N,2-dimethylheptane-1,2-diamine?
2-N-[(2-bromophenyl)methyl]-2-N,2-dimethylheptane-1,2-diamine has a molecular weight of 327.31 g/mol, XLogP of 4.18, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(2-bromophenyl)methyl]-2-N,2-dimethylheptane-1,2-diamine is sourced from PubChem (CID 80558338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).