N-(4-chlorobutan-2-yl)-N',N'-dimethylethane-1,2-diamine

C8H19ClN2 — CID 83186512

IUPACN-(4-chlorobutan-2-yl)-N',N'-dimethylethane-1,2-diamine
SMILESCC(CCCl)NCCN(C)C
InChIInChI=1S/C8H19ClN2/c1-8(4-5-9)10-6-7-11(2)3/h8,10H,4-7H2,1-3H3
InChIKeyCIXKCJRQPGGFFU-UHFFFAOYSA-N
MW178.71 g/mol
LogP1.15
Rot. Bonds6

About N-(4-chlorobutan-2-yl)-N',N'-dimethylethane-1,2-diamine

N-(4-chlorobutan-2-yl)-N',N'-dimethylethane-1,2-diamine (PubChem CID 83186512) has the molecular formula C8H19ClN2 and a molecular weight of 178.71 g/mol. Its IUPAC name is N-(4-chlorobutan-2-yl)-N',N'-dimethylethane-1,2-diamine.

Molecular Properties

Compound NameN-(4-chlorobutan-2-yl)-N',N'-dimethylethane-1,2-diamine
PubChem CID83186512
Molecular FormulaC8H19ClN2
Molecular Weight178.71 g/mol
Exact Mass178.12
IUPAC NameN-(4-chlorobutan-2-yl)-N',N'-dimethylethane-1,2-diamine
SMILESCC(CCCl)NCCN(C)C
InChIInChI=1S/C8H19ClN2/c1-8(4-5-9)10-6-7-11(2)3/h8,10H,4-7H2,1-3H3
InChIKeyCIXKCJRQPGGFFU-UHFFFAOYSA-N
XLogP1.15
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.71
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-(1-chloropropan-2-yl)-N',N'-dimethylethane-1,2-diamine
CID 65025453
3-[2-(dimethylamino)ethylamino]butan-1-ol
CID 83176952
N',N'-dimethyl-N-nonan-2-ylethane-1,2-diamine
CID 23468012
N',N'-dimethyl-N-propan-2-ylethane-1,2-diamine;molecular hydrogen
CID 145190713
4-chloro-N-prop-2-enylbutan-2-amine
CID 83180001
N',N'-dimethyl-N-pentan-2-ylheptane-1,7-diamine
CID 115712733
N-heptan-2-yl-N',N'-dimethylpropane-1,3-diamine
CID 43201514
N-[4-(4-methoxyphenyl)butan-2-yl]-N',N'-dimethylethane-1,2-diamine
CID 43754790
N',N'-dimethyl-N-(4-methylsulfanylbutan-2-yl)propane-1,3-diamine
CID 114525279
N-heptadecan-2-yl-N',N'-dimethylpropane-1,3-diamine
CID 166889423
4-[4-(dimethylamino)butan-2-ylamino]-2-methylbutan-2-ol
CID 79361609
3-(4-chlorobutan-2-ylamino)propyl-trimethylazanium;iodide;hydrochloride
CID 21254481

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorobutan-2-yl)-N',N'-dimethylethane-1,2-diamine?
The IUPAC name of N-(4-chlorobutan-2-yl)-N',N'-dimethylethane-1,2-diamine (CID 83186512) is N-(4-chlorobutan-2-yl)-N',N'-dimethylethane-1,2-diamine.
What is the SMILES notation for N-(4-chlorobutan-2-yl)-N',N'-dimethylethane-1,2-diamine?
The canonical SMILES for N-(4-chlorobutan-2-yl)-N',N'-dimethylethane-1,2-diamine is CC(CCCl)NCCN(C)C.
What is the InChIKey of N-(4-chlorobutan-2-yl)-N',N'-dimethylethane-1,2-diamine?
The InChIKey is CIXKCJRQPGGFFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H19ClN2/c1-8(4-5-9)10-6-7-11(2)3/h8,10H,4-7H2,1-3H3.
What are the key properties of N-(4-chlorobutan-2-yl)-N',N'-dimethylethane-1,2-diamine?
N-(4-chlorobutan-2-yl)-N',N'-dimethylethane-1,2-diamine has a molecular weight of 178.71 g/mol, XLogP of 1.15, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorobutan-2-yl)-N',N'-dimethylethane-1,2-diamine is sourced from PubChem (CID 83186512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).