1-[5-chloro-4-(chloromethyl)-2-pyridinyl]-4-methylazepane

C13H18Cl2N2 — CID 114921058

IUPAC1-[5-chloro-4-(chloromethyl)-2-pyridinyl]-4-methylazepane
SMILESCC1CCCN(c2cc(CCl)c(Cl)cn2)CC1
InChIInChI=1S/C13H18Cl2N2/c1-10-3-2-5-17(6-4-10)13-7-11(8-14)12(15)9-16-13/h7,9-10H,2-6,8H2,1H3
InChIKeyULQNLOWYSLMSTA-UHFFFAOYSA-N
MW273.21 g/mol
LogP4.10
Rot. Bonds2

About 1-[5-chloro-4-(chloromethyl)-2-pyridinyl]-4-methylazepane

1-[5-chloro-4-(chloromethyl)-2-pyridinyl]-4-methylazepane (PubChem CID 114921058) has the molecular formula C13H18Cl2N2 and a molecular weight of 273.21 g/mol. Its IUPAC name is 1-[5-chloro-4-(chloromethyl)-2-pyridinyl]-4-methylazepane.

Molecular Properties

Compound Name1-[5-chloro-4-(chloromethyl)-2-pyridinyl]-4-methylazepane
PubChem CID114921058
Molecular FormulaC13H18Cl2N2
Molecular Weight273.21 g/mol
Exact Mass272.08
IUPAC Name1-[5-chloro-4-(chloromethyl)-2-pyridinyl]-4-methylazepane
SMILESCC1CCCN(c2cc(CCl)c(Cl)cn2)CC1
InChIInChI=1S/C13H18Cl2N2/c1-10-3-2-5-17(6-4-10)13-7-11(8-14)12(15)9-16-13/h7,9-10H,2-6,8H2,1H3
InChIKeyULQNLOWYSLMSTA-UHFFFAOYSA-N
XLogP4.10
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.21
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[[5-chloro-2-(4-methylazepan-1-yl)-4-pyridinyl]methyl]-2-methylpropan-2-amine
CID 114926471
5-chloro-4-(chloromethyl)-2-(2-propan-2-ylpyrrolidin-1-yl)pyridine
CID 114921090
4-[5-chloro-4-(chloromethyl)-2-pyridinyl]-1,4-thiazinane 1,1-dioxide
CID 114920871
5-bromo-4-(chloromethyl)-2-(3-methylpyrrolidin-1-yl)pyridine
CID 130572216
1-[5-chloro-2-(4-ethylazepan-1-yl)-4-pyridinyl]-N-methylmethanamine
CID 114926597
1-[5-chloro-2-(4-propan-2-ylazepan-1-yl)-4-pyridinyl]-N-methylmethanamine
CID 114926604
5-chloro-4-(chloromethyl)-2-(3-phenylpyrrolidin-1-yl)pyridine
CID 114921014
N-[[5-chloro-2-(4-ethylazepan-1-yl)-4-pyridinyl]methyl]ethanamine
CID 114926598
1-[4-chloro-2-(chloromethyl)phenyl]-4-methylazepane
CID 114846684
1-[5-chloro-4-(hydroxymethyl)-2-pyridinyl]piperidin-4-ol
CID 114920202
1-(5-bromo-2-pyridinyl)-4-methylazepane
CID 55249997
[5-chloro-2-[3-(dimethylamino)piperidin-1-yl]-4-pyridinyl]methanol
CID 114920435

Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-4-(chloromethyl)-2-pyridinyl]-4-methylazepane?
The IUPAC name of 1-[5-chloro-4-(chloromethyl)-2-pyridinyl]-4-methylazepane (CID 114921058) is 1-[5-chloro-4-(chloromethyl)-2-pyridinyl]-4-methylazepane.
What is the SMILES notation for 1-[5-chloro-4-(chloromethyl)-2-pyridinyl]-4-methylazepane?
The canonical SMILES for 1-[5-chloro-4-(chloromethyl)-2-pyridinyl]-4-methylazepane is CC1CCCN(c2cc(CCl)c(Cl)cn2)CC1.
What is the InChIKey of 1-[5-chloro-4-(chloromethyl)-2-pyridinyl]-4-methylazepane?
The InChIKey is ULQNLOWYSLMSTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18Cl2N2/c1-10-3-2-5-17(6-4-10)13-7-11(8-14)12(15)9-16-13/h7,9-10H,2-6,8H2,1H3.
What are the key properties of 1-[5-chloro-4-(chloromethyl)-2-pyridinyl]-4-methylazepane?
1-[5-chloro-4-(chloromethyl)-2-pyridinyl]-4-methylazepane has a molecular weight of 273.21 g/mol, XLogP of 4.10, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-4-(chloromethyl)-2-pyridinyl]-4-methylazepane is sourced from PubChem (CID 114921058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).