3-N,2-dimethyl-3-N-[(4-methylphenyl)methyl]-1-N-propylbutane-1,3-diamine

C17H30N2 — CID 79414500

IUPAC3-N,2-dimethyl-3-N-[(4-methylphenyl)methyl]-1-N-propylbutane-1,3-diamine
SMILESCCCNCC(C)C(C)N(C)Cc1ccc(C)cc1
InChIInChI=1S/C17H30N2/c1-6-11-18-12-15(3)16(4)19(5)13-17-9-7-14(2)8-10-17/h7-10,15-16,18H,6,11-13H2,1-5H3
InChIKeyHJIPDMCIQFLCKP-UHFFFAOYSA-N
MW262.44 g/mol
LogP3.45
Rot. Bonds8

About 3-N,2-dimethyl-3-N-[(4-methylphenyl)methyl]-1-N-propylbutane-1,3-diamine

3-N,2-dimethyl-3-N-[(4-methylphenyl)methyl]-1-N-propylbutane-1,3-diamine (PubChem CID 79414500) has the molecular formula C17H30N2 and a molecular weight of 262.44 g/mol. Its IUPAC name is 3-N,2-dimethyl-3-N-[(4-methylphenyl)methyl]-1-N-propylbutane-1,3-diamine.

Molecular Properties

Compound Name3-N,2-dimethyl-3-N-[(4-methylphenyl)methyl]-1-N-propylbutane-1,3-diamine
PubChem CID79414500
Molecular FormulaC17H30N2
Molecular Weight262.44 g/mol
Exact Mass262.24
IUPAC Name3-N,2-dimethyl-3-N-[(4-methylphenyl)methyl]-1-N-propylbutane-1,3-diamine
SMILESCCCNCC(C)C(C)N(C)Cc1ccc(C)cc1
InChIInChI=1S/C17H30N2/c1-6-11-18-12-15(3)16(4)19(5)13-17-9-7-14(2)8-10-17/h7-10,15-16,18H,6,11-13H2,1-5H3
InChIKeyHJIPDMCIQFLCKP-UHFFFAOYSA-N
XLogP3.45
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.44
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-N,2-dimethyl-3-N-[(4-methylphenyl)methyl]-1-N-propylbutane-1,3-diamine?
The IUPAC name of 3-N,2-dimethyl-3-N-[(4-methylphenyl)methyl]-1-N-propylbutane-1,3-diamine (CID 79414500) is 3-N,2-dimethyl-3-N-[(4-methylphenyl)methyl]-1-N-propylbutane-1,3-diamine.
What is the SMILES notation for 3-N,2-dimethyl-3-N-[(4-methylphenyl)methyl]-1-N-propylbutane-1,3-diamine?
The canonical SMILES for 3-N,2-dimethyl-3-N-[(4-methylphenyl)methyl]-1-N-propylbutane-1,3-diamine is CCCNCC(C)C(C)N(C)Cc1ccc(C)cc1.
What is the InChIKey of 3-N,2-dimethyl-3-N-[(4-methylphenyl)methyl]-1-N-propylbutane-1,3-diamine?
The InChIKey is HJIPDMCIQFLCKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N2/c1-6-11-18-12-15(3)16(4)19(5)13-17-9-7-14(2)8-10-17/h7-10,15-16,18H,6,11-13H2,1-5H3.
What are the key properties of 3-N,2-dimethyl-3-N-[(4-methylphenyl)methyl]-1-N-propylbutane-1,3-diamine?
3-N,2-dimethyl-3-N-[(4-methylphenyl)methyl]-1-N-propylbutane-1,3-diamine has a molecular weight of 262.44 g/mol, XLogP of 3.45, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N,2-dimethyl-3-N-[(4-methylphenyl)methyl]-1-N-propylbutane-1,3-diamine is sourced from PubChem (CID 79414500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).