1-butyl-4-(2-chloroethyl)-1,4-diazepane

C11H23ClN2 — CID 63387859

IUPAC1-butyl-4-(2-chloroethyl)-1,4-diazepane
SMILESCCCCN1CCCN(CCCl)CC1
InChIInChI=1S/C11H23ClN2/c1-2-3-6-13-7-4-8-14(9-5-12)11-10-13/h2-11H2,1H3
InChIKeyYCVJUHMCARYVFT-UHFFFAOYSA-N
MW218.77 g/mol
LogP2.03
Rot. Bonds5

About 1-butyl-4-(2-chloroethyl)-1,4-diazepane

1-butyl-4-(2-chloroethyl)-1,4-diazepane (PubChem CID 63387859) has the molecular formula C11H23ClN2 and a molecular weight of 218.77 g/mol. Its IUPAC name is 1-butyl-4-(2-chloroethyl)-1,4-diazepane.

Molecular Properties

Compound Name1-butyl-4-(2-chloroethyl)-1,4-diazepane
PubChem CID63387859
Molecular FormulaC11H23ClN2
Molecular Weight218.77 g/mol
Exact Mass218.15
IUPAC Name1-butyl-4-(2-chloroethyl)-1,4-diazepane
SMILESCCCCN1CCCN(CCCl)CC1
InChIInChI=1S/C11H23ClN2/c1-2-3-6-13-7-4-8-14(9-5-12)11-10-13/h2-11H2,1H3
InChIKeyYCVJUHMCARYVFT-UHFFFAOYSA-N
XLogP2.03
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.77
LogP ≤ 52.03
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

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1-(2-butoxyethyl)-4-(2-chloroethyl)piperazine
CID 63386670
1-heptylazetidine
CID 134402356
1-butylsulfonyl-4-(2-chloroethyl)-1,4-diazepane
CID 63397592
1-(2-chloroethyl)-4-[3-[4-(2-chloroethyl)piperazin-1-yl]propyl]piperazine;tetrahydrochloride
CID 3042591
1-(5-chloropentyl)-4-pentylpiperazine
CID 67898434
1-butylpiperidine;hexane;1-hexylpiperidine
CID 156727490
1-(2-bromoethyl)-4-pentyl-1,4-diazepane
CID 80668234
4-(4-pentyl-1,4-diazepan-1-yl)butan-1-amine
CID 43252830
1-(2-chloroethyl)-4-pentan-2-yl-1,4-diazepane
CID 107887374
1-(2-chloroethyl)-4-[2-(3-methoxypropoxy)ethyl]-1,4-diazepane
CID 103183952

Frequently Asked Questions

What is the IUPAC name of 1-butyl-4-(2-chloroethyl)-1,4-diazepane?
The IUPAC name of 1-butyl-4-(2-chloroethyl)-1,4-diazepane (CID 63387859) is 1-butyl-4-(2-chloroethyl)-1,4-diazepane.
What is the SMILES notation for 1-butyl-4-(2-chloroethyl)-1,4-diazepane?
The canonical SMILES for 1-butyl-4-(2-chloroethyl)-1,4-diazepane is CCCCN1CCCN(CCCl)CC1.
What is the InChIKey of 1-butyl-4-(2-chloroethyl)-1,4-diazepane?
The InChIKey is YCVJUHMCARYVFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23ClN2/c1-2-3-6-13-7-4-8-14(9-5-12)11-10-13/h2-11H2,1H3.
What are the key properties of 1-butyl-4-(2-chloroethyl)-1,4-diazepane?
1-butyl-4-(2-chloroethyl)-1,4-diazepane has a molecular weight of 218.77 g/mol, XLogP of 2.03, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-4-(2-chloroethyl)-1,4-diazepane is sourced from PubChem (CID 63387859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).