1-(4-chloro-1,3-benzodioxol-5-yl)cyclohexan-1-amine

C13H16ClNO2 — CID 117387400

IUPAC1-(4-chloro-1,3-benzodioxol-5-yl)cyclohexan-1-amine
SMILESNC1(c2ccc3c(c2Cl)OCO3)CCCCC1
InChIInChI=1S/C13H16ClNO2/c14-11-9(13(15)6-2-1-3-7-13)4-5-10-12(11)17-8-16-10/h4-5H,1-3,6-8,15H2
InChIKeyUQTQWZYGTSTFFY-UHFFFAOYSA-N
MW253.73 g/mol
LogP3.19
Rot. Bonds1

About 1-(4-chloro-1,3-benzodioxol-5-yl)cyclohexan-1-amine

1-(4-chloro-1,3-benzodioxol-5-yl)cyclohexan-1-amine (PubChem CID 117387400) has the molecular formula C13H16ClNO2 and a molecular weight of 253.73 g/mol. Its IUPAC name is 1-(4-chloro-1,3-benzodioxol-5-yl)cyclohexan-1-amine.

Molecular Properties

Compound Name1-(4-chloro-1,3-benzodioxol-5-yl)cyclohexan-1-amine
PubChem CID117387400
Molecular FormulaC13H16ClNO2
Molecular Weight253.73 g/mol
Exact Mass253.09
IUPAC Name1-(4-chloro-1,3-benzodioxol-5-yl)cyclohexan-1-amine
SMILESNC1(c2ccc3c(c2Cl)OCO3)CCCCC1
InChIInChI=1S/C13H16ClNO2/c14-11-9(13(15)6-2-1-3-7-13)4-5-10-12(11)17-8-16-10/h4-5H,1-3,6-8,15H2
InChIKeyUQTQWZYGTSTFFY-UHFFFAOYSA-N
XLogP3.19
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.73
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)cyclopentan-1-amine
CID 117422887
1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)cyclopropan-1-amine
CID 117351921
1-(5-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropan-1-amine
CID 117324379
1-(4-methoxy-1,3-benzodioxol-5-yl)cyclobutan-1-amine
CID 117315660
1-[(4-chloro-1,3-benzodioxol-5-yl)methyl]cyclopropan-1-amine
CID 117324424
1-(7-fluoro-1,3-benzodioxol-4-yl)cyclopentan-1-amine
CID 117319463
2-[1-(4-chloro-1,3-benzodioxol-5-yl)cyclopropyl]acetic acid
CID 117389760
1-(2-chloro-3-fluorophenyl)cyclohexan-1-amine
CID 117327946
[1-(5-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methanamine
CID 117423233
[1-(4-bromo-1,3-benzodioxol-5-yl)cyclohexyl]methanamine
CID 117497241
1-(6-chloro-7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)cyclohexan-1-amine
CID 117482710
1-(6-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)cyclohexan-1-amine
CID 117467764

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-1,3-benzodioxol-5-yl)cyclohexan-1-amine?
The IUPAC name of 1-(4-chloro-1,3-benzodioxol-5-yl)cyclohexan-1-amine (CID 117387400) is 1-(4-chloro-1,3-benzodioxol-5-yl)cyclohexan-1-amine.
What is the SMILES notation for 1-(4-chloro-1,3-benzodioxol-5-yl)cyclohexan-1-amine?
The canonical SMILES for 1-(4-chloro-1,3-benzodioxol-5-yl)cyclohexan-1-amine is NC1(c2ccc3c(c2Cl)OCO3)CCCCC1.
What is the InChIKey of 1-(4-chloro-1,3-benzodioxol-5-yl)cyclohexan-1-amine?
The InChIKey is UQTQWZYGTSTFFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO2/c14-11-9(13(15)6-2-1-3-7-13)4-5-10-12(11)17-8-16-10/h4-5H,1-3,6-8,15H2.
What are the key properties of 1-(4-chloro-1,3-benzodioxol-5-yl)cyclohexan-1-amine?
1-(4-chloro-1,3-benzodioxol-5-yl)cyclohexan-1-amine has a molecular weight of 253.73 g/mol, XLogP of 3.19, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-1,3-benzodioxol-5-yl)cyclohexan-1-amine is sourced from PubChem (CID 117387400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).