1-chloro-2-(chloromethyl)-N-[(5-methyl-3-pyridinyl)methyl]butan-2-amine

C12H18Cl2N2 — CID 107867153

IUPAC1-chloro-2-(chloromethyl)-N-[(5-methyl-3-pyridinyl)methyl]butan-2-amine
SMILESCCC(CCl)(CCl)NCc1cncc(C)c1
InChIInChI=1S/C12H18Cl2N2/c1-3-12(8-13,9-14)16-7-11-4-10(2)5-15-6-11/h4-6,16H,3,7-9H2,1-2H3
InChIKeyJLKXHVPFYVDHSD-UHFFFAOYSA-N
MW261.20 g/mol
LogP3.11
Rot. Bonds6

About 1-chloro-2-(chloromethyl)-N-[(5-methyl-3-pyridinyl)methyl]butan-2-amine

1-chloro-2-(chloromethyl)-N-[(5-methyl-3-pyridinyl)methyl]butan-2-amine (PubChem CID 107867153) has the molecular formula C12H18Cl2N2 and a molecular weight of 261.20 g/mol. Its IUPAC name is 1-chloro-2-(chloromethyl)-N-[(5-methyl-3-pyridinyl)methyl]butan-2-amine.

Molecular Properties

Compound Name1-chloro-2-(chloromethyl)-N-[(5-methyl-3-pyridinyl)methyl]butan-2-amine
PubChem CID107867153
Molecular FormulaC12H18Cl2N2
Molecular Weight261.20 g/mol
Exact Mass260.08
IUPAC Name1-chloro-2-(chloromethyl)-N-[(5-methyl-3-pyridinyl)methyl]butan-2-amine
SMILESCCC(CCl)(CCl)NCc1cncc(C)c1
InChIInChI=1S/C12H18Cl2N2/c1-3-12(8-13,9-14)16-7-11-4-10(2)5-15-6-11/h4-6,16H,3,7-9H2,1-2H3
InChIKeyJLKXHVPFYVDHSD-UHFFFAOYSA-N
XLogP3.11
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.20
LogP ≤ 53.11
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

4-chloro-2-methyl-N-[(5-methyl-3-pyridinyl)methyl]butan-2-amine
CID 102879048
2-methyl-N-[(5-methyl-3-pyridinyl)methyl]pentan-2-amine
CID 102794623
3-methyl-3-[(5-methyl-3-pyridinyl)methylamino]pentan-1-ol
CID 106175777
N-[(4-bromophenyl)methyl]-1-chloro-2-(chloromethyl)butan-2-amine
CID 107867232
1,1-dimethyl-2-[(5-methyl-3-pyridinyl)methyl]hydrazine
CID 102881007
N-[[1-(2-chloroethyl)cyclopropyl]methyl]-1-(5-methyl-3-pyridinyl)methanamine
CID 102879073
5-chloro-2,2-dimethyl-N-[(5-methyl-3-pyridinyl)methyl]pentan-1-amine
CID 106140789
2-(2-chloroethyl)-N-[(5-methyl-3-pyridinyl)methyl]pentan-1-amine
CID 106117164
N-[(5-methyl-3-pyridinyl)methyl]formamide
CID 142430826
N-[(3-bromo-5-fluorophenyl)methyl]-1-chloro-2-(chloromethyl)butan-2-amine
CID 107867078
1-chloro-2-(chloromethyl)-N-[(4-propan-2-ylphenyl)methyl]butan-2-amine
CID 107867136
(2S)-2-[(5-methyl-3-pyridinyl)methylamino]propan-1-ol
CID 167984285

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-(chloromethyl)-N-[(5-methyl-3-pyridinyl)methyl]butan-2-amine?
The IUPAC name of 1-chloro-2-(chloromethyl)-N-[(5-methyl-3-pyridinyl)methyl]butan-2-amine (CID 107867153) is 1-chloro-2-(chloromethyl)-N-[(5-methyl-3-pyridinyl)methyl]butan-2-amine.
What is the SMILES notation for 1-chloro-2-(chloromethyl)-N-[(5-methyl-3-pyridinyl)methyl]butan-2-amine?
The canonical SMILES for 1-chloro-2-(chloromethyl)-N-[(5-methyl-3-pyridinyl)methyl]butan-2-amine is CCC(CCl)(CCl)NCc1cncc(C)c1.
What is the InChIKey of 1-chloro-2-(chloromethyl)-N-[(5-methyl-3-pyridinyl)methyl]butan-2-amine?
The InChIKey is JLKXHVPFYVDHSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18Cl2N2/c1-3-12(8-13,9-14)16-7-11-4-10(2)5-15-6-11/h4-6,16H,3,7-9H2,1-2H3.
What are the key properties of 1-chloro-2-(chloromethyl)-N-[(5-methyl-3-pyridinyl)methyl]butan-2-amine?
1-chloro-2-(chloromethyl)-N-[(5-methyl-3-pyridinyl)methyl]butan-2-amine has a molecular weight of 261.20 g/mol, XLogP of 3.11, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-(chloromethyl)-N-[(5-methyl-3-pyridinyl)methyl]butan-2-amine is sourced from PubChem (CID 107867153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).