1-[3-(aminomethyl)phenyl]-N-cyclopropyl-N-(3-methylbutyl)methanesulfonamide

C16H26N2O2S — CID 78973614

IUPAC1-[3-(aminomethyl)phenyl]-N-cyclopropyl-N-(3-methylbutyl)methanesulfonamide
SMILESCC(C)CCN(C1CC1)S(=O)(=O)Cc1cccc(CN)c1
InChIInChI=1S/C16H26N2O2S/c1-13(2)8-9-18(16-6-7-16)21(19,20)12-15-5-3-4-14(10-15)11-17/h3-5,10,13,16H,6-9,11-12,17H2,1-2H3
InChIKeyKVVZNNCENKIHST-UHFFFAOYSA-N
MW310.46 g/mol
LogP2.49
Rot. Bonds8

About 1-[3-(aminomethyl)phenyl]-N-cyclopropyl-N-(3-methylbutyl)methanesulfonamide

1-[3-(aminomethyl)phenyl]-N-cyclopropyl-N-(3-methylbutyl)methanesulfonamide (PubChem CID 78973614) has the molecular formula C16H26N2O2S and a molecular weight of 310.46 g/mol. Its IUPAC name is 1-[3-(aminomethyl)phenyl]-N-cyclopropyl-N-(3-methylbutyl)methanesulfonamide.

Molecular Properties

Compound Name1-[3-(aminomethyl)phenyl]-N-cyclopropyl-N-(3-methylbutyl)methanesulfonamide
PubChem CID78973614
Molecular FormulaC16H26N2O2S
Molecular Weight310.46 g/mol
Exact Mass310.17
IUPAC Name1-[3-(aminomethyl)phenyl]-N-cyclopropyl-N-(3-methylbutyl)methanesulfonamide
SMILESCC(C)CCN(C1CC1)S(=O)(=O)Cc1cccc(CN)c1
InChIInChI=1S/C16H26N2O2S/c1-13(2)8-9-18(16-6-7-16)21(19,20)12-15-5-3-4-14(10-15)11-17/h3-5,10,13,16H,6-9,11-12,17H2,1-2H3
InChIKeyKVVZNNCENKIHST-UHFFFAOYSA-N
XLogP2.49
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.46
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(aminomethyl)phenyl]-N-cyclopropyl-N-(3-methylbutyl)methanesulfonamide?
The IUPAC name of 1-[3-(aminomethyl)phenyl]-N-cyclopropyl-N-(3-methylbutyl)methanesulfonamide (CID 78973614) is 1-[3-(aminomethyl)phenyl]-N-cyclopropyl-N-(3-methylbutyl)methanesulfonamide.
What is the SMILES notation for 1-[3-(aminomethyl)phenyl]-N-cyclopropyl-N-(3-methylbutyl)methanesulfonamide?
The canonical SMILES for 1-[3-(aminomethyl)phenyl]-N-cyclopropyl-N-(3-methylbutyl)methanesulfonamide is CC(C)CCN(C1CC1)S(=O)(=O)Cc1cccc(CN)c1.
What is the InChIKey of 1-[3-(aminomethyl)phenyl]-N-cyclopropyl-N-(3-methylbutyl)methanesulfonamide?
The InChIKey is KVVZNNCENKIHST-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O2S/c1-13(2)8-9-18(16-6-7-16)21(19,20)12-15-5-3-4-14(10-15)11-17/h3-5,10,13,16H,6-9,11-12,17H2,1-2H3.
What are the key properties of 1-[3-(aminomethyl)phenyl]-N-cyclopropyl-N-(3-methylbutyl)methanesulfonamide?
1-[3-(aminomethyl)phenyl]-N-cyclopropyl-N-(3-methylbutyl)methanesulfonamide has a molecular weight of 310.46 g/mol, XLogP of 2.49, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(aminomethyl)phenyl]-N-cyclopropyl-N-(3-methylbutyl)methanesulfonamide is sourced from PubChem (CID 78973614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).