3-methyl-1-N-[(4-methylcyclohexa-1,3-dien-1-yl)methyl]pentane-1,3-diamine

C14H26N2 — CID 91349791

IUPAC3-methyl-1-N-[(4-methylcyclohexa-1,3-dien-1-yl)methyl]pentane-1,3-diamine
SMILESCCC(C)(N)CCNCC1=CC=C(C)CC1
InChIInChI=1S/C14H26N2/c1-4-14(3,15)9-10-16-11-13-7-5-12(2)6-8-13/h5,7,16H,4,6,8-11,15H2,1-3H3
InChIKeyKOKHXSQDQUNUNG-UHFFFAOYSA-N
MW222.38 g/mol
LogP2.76
Rot. Bonds6

About 3-methyl-1-N-[(4-methylcyclohexa-1,3-dien-1-yl)methyl]pentane-1,3-diamine

3-methyl-1-N-[(4-methylcyclohexa-1,3-dien-1-yl)methyl]pentane-1,3-diamine (PubChem CID 91349791) has the molecular formula C14H26N2 and a molecular weight of 222.38 g/mol. Its IUPAC name is 3-methyl-1-N-[(4-methylcyclohexa-1,3-dien-1-yl)methyl]pentane-1,3-diamine.

Molecular Properties

Compound Name3-methyl-1-N-[(4-methylcyclohexa-1,3-dien-1-yl)methyl]pentane-1,3-diamine
PubChem CID91349791
Molecular FormulaC14H26N2
Molecular Weight222.38 g/mol
Exact Mass222.21
IUPAC Name3-methyl-1-N-[(4-methylcyclohexa-1,3-dien-1-yl)methyl]pentane-1,3-diamine
SMILESCCC(C)(N)CCNCC1=CC=C(C)CC1
InChIInChI=1S/C14H26N2/c1-4-14(3,15)9-10-16-11-13-7-5-12(2)6-8-13/h5,7,16H,4,6,8-11,15H2,1-3H3
InChIKeyKOKHXSQDQUNUNG-UHFFFAOYSA-N
XLogP2.76
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.38
LogP ≤ 52.76
H-Bond Donors ≤ 52
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-methyl-1-N-[(4-methylcyclohexa-1,3-dien-1-yl)methyl]pentane-1,3-diamine?
The IUPAC name of 3-methyl-1-N-[(4-methylcyclohexa-1,3-dien-1-yl)methyl]pentane-1,3-diamine (CID 91349791) is 3-methyl-1-N-[(4-methylcyclohexa-1,3-dien-1-yl)methyl]pentane-1,3-diamine.
What is the SMILES notation for 3-methyl-1-N-[(4-methylcyclohexa-1,3-dien-1-yl)methyl]pentane-1,3-diamine?
The canonical SMILES for 3-methyl-1-N-[(4-methylcyclohexa-1,3-dien-1-yl)methyl]pentane-1,3-diamine is CCC(C)(N)CCNCC1=CC=C(C)CC1.
What is the InChIKey of 3-methyl-1-N-[(4-methylcyclohexa-1,3-dien-1-yl)methyl]pentane-1,3-diamine?
The InChIKey is KOKHXSQDQUNUNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2/c1-4-14(3,15)9-10-16-11-13-7-5-12(2)6-8-13/h5,7,16H,4,6,8-11,15H2,1-3H3.
What are the key properties of 3-methyl-1-N-[(4-methylcyclohexa-1,3-dien-1-yl)methyl]pentane-1,3-diamine?
3-methyl-1-N-[(4-methylcyclohexa-1,3-dien-1-yl)methyl]pentane-1,3-diamine has a molecular weight of 222.38 g/mol, XLogP of 2.76, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-N-[(4-methylcyclohexa-1,3-dien-1-yl)methyl]pentane-1,3-diamine is sourced from PubChem (CID 91349791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).