2-N-methyl-2-N-[(4-methylphenyl)methyl]heptane-1,2-diamine

C16H28N2 — CID 43130465

IUPAC2-N-methyl-2-N-[(4-methylphenyl)methyl]heptane-1,2-diamine
SMILESCCCCCC(CN)N(C)Cc1ccc(C)cc1
InChIInChI=1S/C16H28N2/c1-4-5-6-7-16(12-17)18(3)13-15-10-8-14(2)9-11-15/h8-11,16H,4-7,12-13,17H2,1-3H3
InChIKeyCIZXKNGCHMZIDC-UHFFFAOYSA-N
MW248.41 g/mol
LogP3.33
Rot. Bonds8

About 2-N-methyl-2-N-[(4-methylphenyl)methyl]heptane-1,2-diamine

2-N-methyl-2-N-[(4-methylphenyl)methyl]heptane-1,2-diamine (PubChem CID 43130465) has the molecular formula C16H28N2 and a molecular weight of 248.41 g/mol. Its IUPAC name is 2-N-methyl-2-N-[(4-methylphenyl)methyl]heptane-1,2-diamine.

Molecular Properties

Compound Name2-N-methyl-2-N-[(4-methylphenyl)methyl]heptane-1,2-diamine
PubChem CID43130465
Molecular FormulaC16H28N2
Molecular Weight248.41 g/mol
Exact Mass248.23
IUPAC Name2-N-methyl-2-N-[(4-methylphenyl)methyl]heptane-1,2-diamine
SMILESCCCCCC(CN)N(C)Cc1ccc(C)cc1
InChIInChI=1S/C16H28N2/c1-4-5-6-7-16(12-17)18(3)13-15-10-8-14(2)9-11-15/h8-11,16H,4-7,12-13,17H2,1-3H3
InChIKeyCIZXKNGCHMZIDC-UHFFFAOYSA-N
XLogP3.33
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.41
LogP ≤ 53.33
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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Related Compounds

2-N-methyl-2-N-[(4-methylphenyl)methyl]pentane-1,2-diamine
CID 43211746
2-N-[(4-bromophenyl)methyl]-2-N-methylhexane-1,2-diamine
CID 61415296
2-N-methyl-2-N-[(4-methylphenyl)methyl]-5-methylsulfanylpentane-1,2-diamine
CID 103088584
2-N-methyl-2-N-[(1-methylpyrazol-4-yl)methyl]heptane-1,2-diamine
CID 61438547
2-N-[(3-methoxyphenyl)methyl]-2-N-methyloctane-1,2-diamine
CID 61420511
2-N-methyl-2-N-[(2-methylfuran-3-yl)methyl]heptane-1,2-diamine
CID 61426720
2-N-methyl-2-N-[(1-methylpyrazol-4-yl)methyl]nonane-1,2-diamine
CID 61438500
2-[(4-methylphenyl)methyl]heptan-1-amine
CID 62503996
3-ethyl-2-N-methyl-2-N-[(4-methylphenyl)methyl]pentane-1,2-diamine
CID 43102172
2-N-methyl-2-N-[(3-methylphenyl)methyl]pentane-1,2-diamine
CID 61414077
2-N-methyl-2-N-[(1-methylpyrazol-4-yl)methyl]hexane-1,2-diamine
CID 61438594
2-N-[(4-fluorophenyl)methyl]-2-N-methylbutane-1,2-diamine
CID 61413577

Frequently Asked Questions

What is the IUPAC name of 2-N-methyl-2-N-[(4-methylphenyl)methyl]heptane-1,2-diamine?
The IUPAC name of 2-N-methyl-2-N-[(4-methylphenyl)methyl]heptane-1,2-diamine (CID 43130465) is 2-N-methyl-2-N-[(4-methylphenyl)methyl]heptane-1,2-diamine.
What is the SMILES notation for 2-N-methyl-2-N-[(4-methylphenyl)methyl]heptane-1,2-diamine?
The canonical SMILES for 2-N-methyl-2-N-[(4-methylphenyl)methyl]heptane-1,2-diamine is CCCCCC(CN)N(C)Cc1ccc(C)cc1.
What is the InChIKey of 2-N-methyl-2-N-[(4-methylphenyl)methyl]heptane-1,2-diamine?
The InChIKey is CIZXKNGCHMZIDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2/c1-4-5-6-7-16(12-17)18(3)13-15-10-8-14(2)9-11-15/h8-11,16H,4-7,12-13,17H2,1-3H3.
What are the key properties of 2-N-methyl-2-N-[(4-methylphenyl)methyl]heptane-1,2-diamine?
2-N-methyl-2-N-[(4-methylphenyl)methyl]heptane-1,2-diamine has a molecular weight of 248.41 g/mol, XLogP of 3.33, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-methyl-2-N-[(4-methylphenyl)methyl]heptane-1,2-diamine is sourced from PubChem (CID 43130465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).