1-N-methyl-1-N-[[4-(2-methylpropyl)phenyl]methyl]butane-1,3-diamine

C16H28N2 — CID 115199389

IUPAC1-N-methyl-1-N-[[4-(2-methylpropyl)phenyl]methyl]butane-1,3-diamine
SMILESCC(C)Cc1ccc(CN(C)CCC(C)N)cc1
InChIInChI=1S/C16H28N2/c1-13(2)11-15-5-7-16(8-6-15)12-18(4)10-9-14(3)17/h5-8,13-14H,9-12,17H2,1-4H3
InChIKeyGFQYDJXRJBKPBK-UHFFFAOYSA-N
MW248.41 g/mol
LogP3.05
Rot. Bonds7

About 1-N-methyl-1-N-[[4-(2-methylpropyl)phenyl]methyl]butane-1,3-diamine

1-N-methyl-1-N-[[4-(2-methylpropyl)phenyl]methyl]butane-1,3-diamine (PubChem CID 115199389) has the molecular formula C16H28N2 and a molecular weight of 248.41 g/mol. Its IUPAC name is 1-N-methyl-1-N-[[4-(2-methylpropyl)phenyl]methyl]butane-1,3-diamine.

Molecular Properties

Compound Name1-N-methyl-1-N-[[4-(2-methylpropyl)phenyl]methyl]butane-1,3-diamine
PubChem CID115199389
Molecular FormulaC16H28N2
Molecular Weight248.41 g/mol
Exact Mass248.23
IUPAC Name1-N-methyl-1-N-[[4-(2-methylpropyl)phenyl]methyl]butane-1,3-diamine
SMILESCC(C)Cc1ccc(CN(C)CCC(C)N)cc1
InChIInChI=1S/C16H28N2/c1-13(2)11-15-5-7-16(8-6-15)12-18(4)10-9-14(3)17/h5-8,13-14H,9-12,17H2,1-4H3
InChIKeyGFQYDJXRJBKPBK-UHFFFAOYSA-N
XLogP3.05
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.41
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-N-methyl-1-N-[(4-propan-2-ylsulfanylphenyl)methyl]butane-1,3-diamine
CID 115199439
2-[methyl-[[4-(2-methylpropyl)phenyl]methyl]amino]ethanol
CID 110921350
1-N-methyl-1-N-(naphthalen-2-ylmethyl)butane-1,3-diamine
CID 115199470
N-(bromomethyl)-N-methyl-1-[4-(2-methylpropyl)phenyl]methanamine
CID 115262015
1-N-methyl-1-N-(thiophen-3-ylmethyl)butane-1,3-diamine
CID 60840868
1-N-methyl-1-N-[(6-methylnaphthalen-2-yl)methyl]butane-1,3-diamine
CID 115199467
1-N-[2-(4-fluorophenyl)ethyl]-1-N-methylbutane-1,3-diamine
CID 115199612
1-N-[(4-methoxy-3-methylphenyl)methyl]-1-N-methylbutane-1,3-diamine
CID 115199383
1-N-[(3-ethyl-4-methoxyphenyl)methyl]-1-N-methylbutane-1,3-diamine
CID 115199411
1-N-[(3-chlorophenyl)methyl]-1-N-methylbutane-1,3-diamine;dihydrochloride
CID 50988303
1-N-[(4-ethylsulfanylphenyl)methyl]-1-N-methylpentane-1,4-diamine
CID 115203954
2-[4-[[methyl(3-methylbutyl)amino]methyl]phenyl]acetohydrazide
CID 105351919

Frequently Asked Questions

What is the IUPAC name of 1-N-methyl-1-N-[[4-(2-methylpropyl)phenyl]methyl]butane-1,3-diamine?
The IUPAC name of 1-N-methyl-1-N-[[4-(2-methylpropyl)phenyl]methyl]butane-1,3-diamine (CID 115199389) is 1-N-methyl-1-N-[[4-(2-methylpropyl)phenyl]methyl]butane-1,3-diamine.
What is the SMILES notation for 1-N-methyl-1-N-[[4-(2-methylpropyl)phenyl]methyl]butane-1,3-diamine?
The canonical SMILES for 1-N-methyl-1-N-[[4-(2-methylpropyl)phenyl]methyl]butane-1,3-diamine is CC(C)Cc1ccc(CN(C)CCC(C)N)cc1.
What is the InChIKey of 1-N-methyl-1-N-[[4-(2-methylpropyl)phenyl]methyl]butane-1,3-diamine?
The InChIKey is GFQYDJXRJBKPBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2/c1-13(2)11-15-5-7-16(8-6-15)12-18(4)10-9-14(3)17/h5-8,13-14H,9-12,17H2,1-4H3.
What are the key properties of 1-N-methyl-1-N-[[4-(2-methylpropyl)phenyl]methyl]butane-1,3-diamine?
1-N-methyl-1-N-[[4-(2-methylpropyl)phenyl]methyl]butane-1,3-diamine has a molecular weight of 248.41 g/mol, XLogP of 3.05, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-methyl-1-N-[[4-(2-methylpropyl)phenyl]methyl]butane-1,3-diamine is sourced from PubChem (CID 115199389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).