1-chloropentane;phenylmethanediamine

C12H21ClN2 — CID 174896125

IUPAC1-chloropentane;phenylmethanediamine
SMILESCCCCCCl.NC(N)c1ccccc1
InChIInChI=1S/C7H10N2.C5H11Cl/c8-7(9)6-4-2-1-3-5-6;1-2-3-4-5-6/h1-5,7H,8-9H2;2-5H2,1H3
InChIKeyUKKSEUAHGYCFSF-UHFFFAOYSA-N
MW228.77 g/mol
LogP3.02
Rot. Bonds4

About 1-chloropentane;phenylmethanediamine

1-chloropentane;phenylmethanediamine (PubChem CID 174896125) has the molecular formula C12H21ClN2 and a molecular weight of 228.77 g/mol. Its IUPAC name is 1-chloropentane;phenylmethanediamine.

Molecular Properties

Compound Name1-chloropentane;phenylmethanediamine
PubChem CID174896125
Molecular FormulaC12H21ClN2
Molecular Weight228.77 g/mol
Exact Mass228.14
IUPAC Name1-chloropentane;phenylmethanediamine
SMILESCCCCCCl.NC(N)c1ccccc1
InChIInChI=1S/C7H10N2.C5H11Cl/c8-7(9)6-4-2-1-3-5-6;1-2-3-4-5-6/h1-5,7H,8-9H2;2-5H2,1H3
InChIKeyUKKSEUAHGYCFSF-UHFFFAOYSA-N
XLogP3.02
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.77
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

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1-chlorooctan-2-ylbenzene
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Frequently Asked Questions

What is the IUPAC name of 1-chloropentane;phenylmethanediamine?
The IUPAC name of 1-chloropentane;phenylmethanediamine (CID 174896125) is 1-chloropentane;phenylmethanediamine.
What is the SMILES notation for 1-chloropentane;phenylmethanediamine?
The canonical SMILES for 1-chloropentane;phenylmethanediamine is CCCCCCl.NC(N)c1ccccc1.
What is the InChIKey of 1-chloropentane;phenylmethanediamine?
The InChIKey is UKKSEUAHGYCFSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2.C5H11Cl/c8-7(9)6-4-2-1-3-5-6;1-2-3-4-5-6/h1-5,7H,8-9H2;2-5H2,1H3.
What are the key properties of 1-chloropentane;phenylmethanediamine?
1-chloropentane;phenylmethanediamine has a molecular weight of 228.77 g/mol, XLogP of 3.02, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloropentane;phenylmethanediamine is sourced from PubChem (CID 174896125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).