3-(7-chloro-4-propan-2-yl-1,3-benzodioxol-5-yl)butan-1-amine

C14H20ClNO2 — CID 117427946

IUPAC3-(7-chloro-4-propan-2-yl-1,3-benzodioxol-5-yl)butan-1-amine
SMILESCC(C)c1c(C(C)CCN)cc(Cl)c2c1OCO2
InChIInChI=1S/C14H20ClNO2/c1-8(2)12-10(9(3)4-5-16)6-11(15)13-14(12)18-7-17-13/h6,8-9H,4-5,7,16H2,1-3H3
InChIKeyHZWRFPWVRSDHPU-UHFFFAOYSA-N
MW269.77 g/mol
LogP3.64
Rot. Bonds4

About 3-(7-chloro-4-propan-2-yl-1,3-benzodioxol-5-yl)butan-1-amine

3-(7-chloro-4-propan-2-yl-1,3-benzodioxol-5-yl)butan-1-amine (PubChem CID 117427946) has the molecular formula C14H20ClNO2 and a molecular weight of 269.77 g/mol. Its IUPAC name is 3-(7-chloro-4-propan-2-yl-1,3-benzodioxol-5-yl)butan-1-amine.

Molecular Properties

Compound Name3-(7-chloro-4-propan-2-yl-1,3-benzodioxol-5-yl)butan-1-amine
PubChem CID117427946
Molecular FormulaC14H20ClNO2
Molecular Weight269.77 g/mol
Exact Mass269.12
IUPAC Name3-(7-chloro-4-propan-2-yl-1,3-benzodioxol-5-yl)butan-1-amine
SMILESCC(C)c1c(C(C)CCN)cc(Cl)c2c1OCO2
InChIInChI=1S/C14H20ClNO2/c1-8(2)12-10(9(3)4-5-16)6-11(15)13-14(12)18-7-17-13/h6,8-9H,4-5,7,16H2,1-3H3
InChIKeyHZWRFPWVRSDHPU-UHFFFAOYSA-N
XLogP3.64
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.77
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(8-chloro-5-propan-2-yl-2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-amine
CID 117428007
3-(7-chloro-6-methyl-1,3-benzodioxol-5-yl)butan-1-amine
CID 117356387
2-(7-chloro-4-propan-2-yl-1,3-benzodioxol-5-yl)propan-2-ol
CID 117395128
3-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)butan-1-amine
CID 117356386
3-(6,7-dimethyl-1,3-benzodioxol-5-yl)butan-1-amine
CID 117316750
3-(4,5-dichloro-2-methylphenyl)butan-1-amine
CID 84795234
1-(7-chloro-4-propan-2-yl-1,3-benzodioxol-5-yl)ethanone
CID 84702184
3-(7-bromo-6-methyl-1,3-benzodioxol-5-yl)butan-1-amine
CID 117461007
1-(7-chloro-4-propan-2-yl-1,3-benzodioxol-5-yl)cyclopropan-1-ol
CID 117389986
2-(7-bromo-4-propan-2-yl-1,3-benzodioxol-5-yl)propan-1-ol
CID 117485132
3-(5,6-dimethyl-1,3-benzodioxol-4-yl)butan-1-amine
CID 117316752
O-[(8-chloro-5-propan-2-yl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]hydroxylamine
CID 117397778

Frequently Asked Questions

What is the IUPAC name of 3-(7-chloro-4-propan-2-yl-1,3-benzodioxol-5-yl)butan-1-amine?
The IUPAC name of 3-(7-chloro-4-propan-2-yl-1,3-benzodioxol-5-yl)butan-1-amine (CID 117427946) is 3-(7-chloro-4-propan-2-yl-1,3-benzodioxol-5-yl)butan-1-amine.
What is the SMILES notation for 3-(7-chloro-4-propan-2-yl-1,3-benzodioxol-5-yl)butan-1-amine?
The canonical SMILES for 3-(7-chloro-4-propan-2-yl-1,3-benzodioxol-5-yl)butan-1-amine is CC(C)c1c(C(C)CCN)cc(Cl)c2c1OCO2.
What is the InChIKey of 3-(7-chloro-4-propan-2-yl-1,3-benzodioxol-5-yl)butan-1-amine?
The InChIKey is HZWRFPWVRSDHPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClNO2/c1-8(2)12-10(9(3)4-5-16)6-11(15)13-14(12)18-7-17-13/h6,8-9H,4-5,7,16H2,1-3H3.
What are the key properties of 3-(7-chloro-4-propan-2-yl-1,3-benzodioxol-5-yl)butan-1-amine?
3-(7-chloro-4-propan-2-yl-1,3-benzodioxol-5-yl)butan-1-amine has a molecular weight of 269.77 g/mol, XLogP of 3.64, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-chloro-4-propan-2-yl-1,3-benzodioxol-5-yl)butan-1-amine is sourced from PubChem (CID 117427946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).