1,1-dichloropentane-2,4-diamine

C5H12Cl2N2 — CID 152547455

IUPAC1,1-dichloropentane-2,4-diamine
SMILESCC(N)CC(N)C(Cl)Cl
InChIInChI=1S/C5H12Cl2N2/c1-3(8)2-4(9)5(6)7/h3-5H,2,8-9H2,1H3
InChIKeyYMTXIBHBQYECHV-UHFFFAOYSA-N
MW171.07 g/mol
LogP0.85
Rot. Bonds3

About 1,1-dichloropentane-2,4-diamine

1,1-dichloropentane-2,4-diamine (PubChem CID 152547455) has the molecular formula C5H12Cl2N2 and a molecular weight of 171.07 g/mol. Its IUPAC name is 1,1-dichloropentane-2,4-diamine.

Molecular Properties

Compound Name1,1-dichloropentane-2,4-diamine
PubChem CID152547455
Molecular FormulaC5H12Cl2N2
Molecular Weight171.07 g/mol
Exact Mass170.04
IUPAC Name1,1-dichloropentane-2,4-diamine
SMILESCC(N)CC(N)C(Cl)Cl
InChIInChI=1S/C5H12Cl2N2/c1-3(8)2-4(9)5(6)7/h3-5H,2,8-9H2,1H3
InChIKeyYMTXIBHBQYECHV-UHFFFAOYSA-N
XLogP0.85
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.07
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(2-aminopropyldiazenyl)-1,1-dichloropropan-2-amine
CID 87638391
4,6-dimethylnonane-2,8-diamine
CID 59264321
nonane-2,4,6,8-tetramine
CID 142330039
beryllium;hydride;propan-2-amine
CID 174791883
(2S)-pentadecane-2,4,5,7,9,11,13-heptamine
CID 89259490
(4S)-2-methylpentane-1,4-diamine
CID 170201725
4-(4-aminopentan-2-yloxy)pentan-2-amine
CID 22012872
(2S)-4-methylhexan-2-amine
CID 141201507
2-aminopropan-1-ol;hydrofluoride
CID 22617394
docosane-2,21-diamine
CID 150079956
(5R)-hexane-2,5-diamine
CID 144618459
(2S)-propane-1,2-diamine
CID 642322

Frequently Asked Questions

What is the IUPAC name of 1,1-dichloropentane-2,4-diamine?
The IUPAC name of 1,1-dichloropentane-2,4-diamine (CID 152547455) is 1,1-dichloropentane-2,4-diamine.
What is the SMILES notation for 1,1-dichloropentane-2,4-diamine?
The canonical SMILES for 1,1-dichloropentane-2,4-diamine is CC(N)CC(N)C(Cl)Cl.
What is the InChIKey of 1,1-dichloropentane-2,4-diamine?
The InChIKey is YMTXIBHBQYECHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12Cl2N2/c1-3(8)2-4(9)5(6)7/h3-5H,2,8-9H2,1H3.
What are the key properties of 1,1-dichloropentane-2,4-diamine?
1,1-dichloropentane-2,4-diamine has a molecular weight of 171.07 g/mol, XLogP of 0.85, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dichloropentane-2,4-diamine is sourced from PubChem (CID 152547455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).