3-(aminomethyl)-2-methyl-N-pentyl-N-propan-2-ylthian-3-amine

C15H32N2S — CID 79952503

IUPAC3-(aminomethyl)-2-methyl-N-pentyl-N-propan-2-ylthian-3-amine
SMILESCCCCCN(C(C)C)C1(CN)CCCSC1C
InChIInChI=1S/C15H32N2S/c1-5-6-7-10-17(13(2)3)15(12-16)9-8-11-18-14(15)4/h13-14H,5-12,16H2,1-4H3
InChIKeyMBTYMEDWIZFVLL-UHFFFAOYSA-N
MW272.50 g/mol
LogP3.50
Rot. Bonds7

About 3-(aminomethyl)-2-methyl-N-pentyl-N-propan-2-ylthian-3-amine

3-(aminomethyl)-2-methyl-N-pentyl-N-propan-2-ylthian-3-amine (PubChem CID 79952503) has the molecular formula C15H32N2S and a molecular weight of 272.50 g/mol. Its IUPAC name is 3-(aminomethyl)-2-methyl-N-pentyl-N-propan-2-ylthian-3-amine.

Molecular Properties

Compound Name3-(aminomethyl)-2-methyl-N-pentyl-N-propan-2-ylthian-3-amine
PubChem CID79952503
Molecular FormulaC15H32N2S
Molecular Weight272.50 g/mol
Exact Mass272.23
IUPAC Name3-(aminomethyl)-2-methyl-N-pentyl-N-propan-2-ylthian-3-amine
SMILESCCCCCN(C(C)C)C1(CN)CCCSC1C
InChIInChI=1S/C15H32N2S/c1-5-6-7-10-17(13(2)3)15(12-16)9-8-11-18-14(15)4/h13-14H,5-12,16H2,1-4H3
InChIKeyMBTYMEDWIZFVLL-UHFFFAOYSA-N
XLogP3.50
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.50
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(aminomethyl)-N-ethyl-2-methyl-N-propylthian-3-amine
CID 79957162
3-(aminomethyl)-N,2-dimethyl-N-pentan-3-ylthian-3-amine
CID 79956979
1-(aminomethyl)-2-methoxy-N-pentyl-N-propan-2-ylcyclohexan-1-amine
CID 106872350
3-(aminomethyl)-2-methyl-N,N-bis(2-methylpropyl)thian-3-amine
CID 79951219
3-(aminomethyl)-N,2-dimethyl-N-(2-propan-2-yloxyethyl)thian-3-amine
CID 81059407
3-(aminomethyl)-N-(2-bicyclo[2.2.1]heptanylmethyl)-N,2-dimethylthian-3-amine
CID 79952322
3-(aminomethyl)-N-[1-(3-chlorophenyl)ethyl]-N,2-dimethylthian-3-amine
CID 79951528
4-(aminomethyl)-1-methyl-N-pentyl-N-propan-2-ylazepan-4-amine
CID 65075464
1-(aminomethyl)-4-tert-butyl-N-pentyl-N-propan-2-ylcyclohexan-1-amine
CID 63471199
1-(aminomethyl)-3-methoxy-N-pentyl-N-propan-2-ylcyclohexan-1-amine
CID 106872349
1-(aminomethyl)-2,4-dimethyl-N-propan-2-yl-N-propylcyclohexan-1-amine
CID 64761340
1-(aminomethyl)-2,4,4-trimethyl-N-propan-2-yl-N-propylcyclohexan-1-amine
CID 81320581

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-2-methyl-N-pentyl-N-propan-2-ylthian-3-amine?
The IUPAC name of 3-(aminomethyl)-2-methyl-N-pentyl-N-propan-2-ylthian-3-amine (CID 79952503) is 3-(aminomethyl)-2-methyl-N-pentyl-N-propan-2-ylthian-3-amine.
What is the SMILES notation for 3-(aminomethyl)-2-methyl-N-pentyl-N-propan-2-ylthian-3-amine?
The canonical SMILES for 3-(aminomethyl)-2-methyl-N-pentyl-N-propan-2-ylthian-3-amine is CCCCCN(C(C)C)C1(CN)CCCSC1C.
What is the InChIKey of 3-(aminomethyl)-2-methyl-N-pentyl-N-propan-2-ylthian-3-amine?
The InChIKey is MBTYMEDWIZFVLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H32N2S/c1-5-6-7-10-17(13(2)3)15(12-16)9-8-11-18-14(15)4/h13-14H,5-12,16H2,1-4H3.
What are the key properties of 3-(aminomethyl)-2-methyl-N-pentyl-N-propan-2-ylthian-3-amine?
3-(aminomethyl)-2-methyl-N-pentyl-N-propan-2-ylthian-3-amine has a molecular weight of 272.50 g/mol, XLogP of 3.50, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-2-methyl-N-pentyl-N-propan-2-ylthian-3-amine is sourced from PubChem (CID 79952503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).