[1-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-4-methylpiperidin-3-yl]methanamine

C15H21ClN2O2 — CID 114961022

IUPAC[1-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-4-methylpiperidin-3-yl]methanamine
SMILESCC1CCN(Cc2cc(Cl)c3c(c2)OCO3)CC1CN
InChIInChI=1S/C15H21ClN2O2/c1-10-2-3-18(8-12(10)6-17)7-11-4-13(16)15-14(5-11)19-9-20-15/h4-5,10,12H,2-3,6-9,17H2,1H3
InChIKeyBEXJQMURIOKXAW-UHFFFAOYSA-N
MW296.80 g/mol
LogP2.49
Rot. Bonds3

About [1-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-4-methylpiperidin-3-yl]methanamine

[1-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-4-methylpiperidin-3-yl]methanamine (PubChem CID 114961022) has the molecular formula C15H21ClN2O2 and a molecular weight of 296.80 g/mol. Its IUPAC name is [1-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-4-methylpiperidin-3-yl]methanamine.

Molecular Properties

Compound Name[1-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-4-methylpiperidin-3-yl]methanamine
PubChem CID114961022
Molecular FormulaC15H21ClN2O2
Molecular Weight296.80 g/mol
Exact Mass296.13
IUPAC Name[1-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-4-methylpiperidin-3-yl]methanamine
SMILESCC1CCN(Cc2cc(Cl)c3c(c2)OCO3)CC1CN
InChIInChI=1S/C15H21ClN2O2/c1-10-2-3-18(8-12(10)6-17)7-11-4-13(16)15-14(5-11)19-9-20-15/h4-5,10,12H,2-3,6-9,17H2,1H3
InChIKeyBEXJQMURIOKXAW-UHFFFAOYSA-N
XLogP2.49
TPSA47.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.80
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-4-methylpyrrolidin-3-amine
CID 103576615
1-[(7-chloro-1,3-benzodioxol-5-yl)methyl]azetidin-3-amine
CID 65250202
[1-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-3-methylpyrrolidin-2-yl]methanol
CID 102788850
[1-[(4-ethylphenyl)methyl]-4-methylpiperidin-3-yl]methanamine
CID 114960117
4-[[3-(aminomethyl)-4-methylpiperidin-1-yl]methyl]-N,N-dimethylaniline
CID 114959973
[1-[(2-chloro-4-methylphenyl)methyl]-4-methylpiperidin-3-yl]methanamine
CID 106865716
[1-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-methylpiperidin-3-yl]methanamine
CID 114960042
4-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-methylmorpholine
CID 134055216
1-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-4-methylpyrrolidin-3-amine;hydrochloride
CID 120908936
1-[1-[(7-chloro-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl]imidazolidin-2-one
CID 56796821
2-[1-[(7-chloro-1,3-benzodioxol-5-yl)methyl]azetidin-3-yl]acetic acid
CID 64616505
1-[1-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]pyrrolidin-3-yl]-N-methylmethanamine
CID 63264201

Frequently Asked Questions

What is the IUPAC name of [1-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-4-methylpiperidin-3-yl]methanamine?
The IUPAC name of [1-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-4-methylpiperidin-3-yl]methanamine (CID 114961022) is [1-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-4-methylpiperidin-3-yl]methanamine.
What is the SMILES notation for [1-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-4-methylpiperidin-3-yl]methanamine?
The canonical SMILES for [1-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-4-methylpiperidin-3-yl]methanamine is CC1CCN(Cc2cc(Cl)c3c(c2)OCO3)CC1CN.
What is the InChIKey of [1-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-4-methylpiperidin-3-yl]methanamine?
The InChIKey is BEXJQMURIOKXAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN2O2/c1-10-2-3-18(8-12(10)6-17)7-11-4-13(16)15-14(5-11)19-9-20-15/h4-5,10,12H,2-3,6-9,17H2,1H3.
What are the key properties of [1-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-4-methylpiperidin-3-yl]methanamine?
[1-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-4-methylpiperidin-3-yl]methanamine has a molecular weight of 296.80 g/mol, XLogP of 2.49, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-4-methylpiperidin-3-yl]methanamine is sourced from PubChem (CID 114961022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).