N-methylmethanamine;4-phenylsulfanylbutane-1,3-diamine

C12H23N3S — CID 66723752

IUPACN-methylmethanamine;4-phenylsulfanylbutane-1,3-diamine
SMILESCNC.NCCC(N)CSc1ccccc1
InChIInChI=1S/C10H16N2S.C2H7N/c11-7-6-9(12)8-13-10-4-2-1-3-5-10;1-3-2/h1-5,9H,6-8,11-12H2;3H,1-2H3
InChIKeyBAQBZCUKKQQVAT-UHFFFAOYSA-N
MW241.40 g/mol
LogP1.29
Rot. Bonds5

About N-methylmethanamine;4-phenylsulfanylbutane-1,3-diamine

N-methylmethanamine;4-phenylsulfanylbutane-1,3-diamine (PubChem CID 66723752) has the molecular formula C12H23N3S and a molecular weight of 241.40 g/mol. Its IUPAC name is N-methylmethanamine;4-phenylsulfanylbutane-1,3-diamine.

Molecular Properties

Compound NameN-methylmethanamine;4-phenylsulfanylbutane-1,3-diamine
PubChem CID66723752
Molecular FormulaC12H23N3S
Molecular Weight241.40 g/mol
Exact Mass241.16
IUPAC NameN-methylmethanamine;4-phenylsulfanylbutane-1,3-diamine
SMILESCNC.NCCC(N)CSc1ccccc1
InChIInChI=1S/C10H16N2S.C2H7N/c11-7-6-9(12)8-13-10-4-2-1-3-5-10;1-3-2/h1-5,9H,6-8,11-12H2;3H,1-2H3
InChIKeyBAQBZCUKKQQVAT-UHFFFAOYSA-N
XLogP1.29
TPSA64.07 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.40
LogP ≤ 51.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-1-N,1-N-dimethyl-4-phenylsulfanylbutane-1,3-diamine
CID 58080194
1-phenylsulfanylbutan-2-amine
CID 24973194
(3R)-1-N-(2-fluoroethyl)-4-phenylsulfanylbutane-1,3-diamine
CID 87257708
1-N,1-N-diethyl-4-phenylsulfanylbutane-1,3-diamine
CID 77220691
4-methyl-1-phenylsulfanylpentan-2-amine
CID 65142507
5-phenyl-1-phenylsulfanylpentan-2-amine
CID 65141833
4-(4-methoxyphenyl)-1-phenylsulfanylbutan-2-amine
CID 65444591
(3R)-1-N,1-N-bis(2-methoxyethyl)-4-phenylsulfanylbutane-1,3-diamine
CID 141202422
(2R)-4-[(2S)-2,5-dimethylpyrrolidin-1-yl]-1-phenylsulfanylbutan-2-amine
CID 67251233
1-ethoxy-3-phenylsulfanylpropan-2-amine
CID 79573957
1-phenylsulfanylhex-4-yn-2-amine
CID 65141839
(2R)-1-phenylsulfanyl-4-piperidin-1-ylbutan-2-amine
CID 71503885

Frequently Asked Questions

What is the IUPAC name of N-methylmethanamine;4-phenylsulfanylbutane-1,3-diamine?
The IUPAC name of N-methylmethanamine;4-phenylsulfanylbutane-1,3-diamine (CID 66723752) is N-methylmethanamine;4-phenylsulfanylbutane-1,3-diamine.
What is the SMILES notation for N-methylmethanamine;4-phenylsulfanylbutane-1,3-diamine?
The canonical SMILES for N-methylmethanamine;4-phenylsulfanylbutane-1,3-diamine is CNC.NCCC(N)CSc1ccccc1.
What is the InChIKey of N-methylmethanamine;4-phenylsulfanylbutane-1,3-diamine?
The InChIKey is BAQBZCUKKQQVAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2S.C2H7N/c11-7-6-9(12)8-13-10-4-2-1-3-5-10;1-3-2/h1-5,9H,6-8,11-12H2;3H,1-2H3.
What are the key properties of N-methylmethanamine;4-phenylsulfanylbutane-1,3-diamine?
N-methylmethanamine;4-phenylsulfanylbutane-1,3-diamine has a molecular weight of 241.40 g/mol, XLogP of 1.29, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methylmethanamine;4-phenylsulfanylbutane-1,3-diamine is sourced from PubChem (CID 66723752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).