1-(2-chloroethyl)-4-pentan-2-yl-1,4-diazepane

C12H25ClN2 — CID 107887374

IUPAC1-(2-chloroethyl)-4-pentan-2-yl-1,4-diazepane
SMILESCCCC(C)N1CCCN(CCCl)CC1
InChIInChI=1S/C12H25ClN2/c1-3-5-12(2)15-8-4-7-14(9-6-13)10-11-15/h12H,3-11H2,1-2H3
InChIKeySTVKWQINZSHABN-UHFFFAOYSA-N
MW232.80 g/mol
LogP2.42
Rot. Bonds5

About 1-(2-chloroethyl)-4-pentan-2-yl-1,4-diazepane

1-(2-chloroethyl)-4-pentan-2-yl-1,4-diazepane (PubChem CID 107887374) has the molecular formula C12H25ClN2 and a molecular weight of 232.80 g/mol. Its IUPAC name is 1-(2-chloroethyl)-4-pentan-2-yl-1,4-diazepane.

Molecular Properties

Compound Name1-(2-chloroethyl)-4-pentan-2-yl-1,4-diazepane
PubChem CID107887374
Molecular FormulaC12H25ClN2
Molecular Weight232.80 g/mol
Exact Mass232.17
IUPAC Name1-(2-chloroethyl)-4-pentan-2-yl-1,4-diazepane
SMILESCCCC(C)N1CCCN(CCCl)CC1
InChIInChI=1S/C12H25ClN2/c1-3-5-12(2)15-8-4-7-14(9-6-13)10-11-15/h12H,3-11H2,1-2H3
InChIKeySTVKWQINZSHABN-UHFFFAOYSA-N
XLogP2.42
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.80
LogP ≤ 52.42
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

1-(2-bromoethyl)-4-pentan-2-yl-1,4-diazepane
CID 107887476
3-(4-pentan-2-yl-1,4-diazepan-1-yl)propan-1-amine
CID 107895614
1-butyl-4-(2-chloroethyl)-1,4-diazepane
CID 63387859
1-methyl-4-[(2R)-pentan-2-yl]piperazine
CID 97304611
2-(4-pentan-2-ylpiperazin-1-yl)propan-1-amine
CID 107895642
1-[4-(2-chloroethyl)piperazin-1-yl]-2-methylpentan-1-one
CID 63395391
1-heptan-2-yl-4-methyl-1,4-diazepane
CID 146200465
4-(4-propylpiperazin-1-yl)pentan-1-amine
CID 62423620
3-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]butanenitrile
CID 63312681
1-heptan-2-yl-4-methylpiperazine;1-methyl-4-pentylpiperazine
CID 143197605
1-butylsulfonyl-4-(2-chloroethyl)-1,4-diazepane
CID 63397592
1-(5-methyloctan-2-yl)piperidine
CID 130243684

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloroethyl)-4-pentan-2-yl-1,4-diazepane?
The IUPAC name of 1-(2-chloroethyl)-4-pentan-2-yl-1,4-diazepane (CID 107887374) is 1-(2-chloroethyl)-4-pentan-2-yl-1,4-diazepane.
What is the SMILES notation for 1-(2-chloroethyl)-4-pentan-2-yl-1,4-diazepane?
The canonical SMILES for 1-(2-chloroethyl)-4-pentan-2-yl-1,4-diazepane is CCCC(C)N1CCCN(CCCl)CC1.
What is the InChIKey of 1-(2-chloroethyl)-4-pentan-2-yl-1,4-diazepane?
The InChIKey is STVKWQINZSHABN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25ClN2/c1-3-5-12(2)15-8-4-7-14(9-6-13)10-11-15/h12H,3-11H2,1-2H3.
What are the key properties of 1-(2-chloroethyl)-4-pentan-2-yl-1,4-diazepane?
1-(2-chloroethyl)-4-pentan-2-yl-1,4-diazepane has a molecular weight of 232.80 g/mol, XLogP of 2.42, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloroethyl)-4-pentan-2-yl-1,4-diazepane is sourced from PubChem (CID 107887374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).