N-methyl-N'-[(1-methyl-4-prop-1-en-2-ylcyclohexa-2,4-dien-1-yl)methyl]butane-1,4-diamine

C16H28N2 — CID 129169561

IUPACN-methyl-N'-[(1-methyl-4-prop-1-en-2-ylcyclohexa-2,4-dien-1-yl)methyl]butane-1,4-diamine
SMILESC=C(C)C1=CCC(C)(CNCCCCNC)C=C1
InChIInChI=1S/C16H28N2/c1-14(2)15-7-9-16(3,10-8-15)13-18-12-6-5-11-17-4/h7-9,17-18H,1,5-6,10-13H2,2-4H3
InChIKeyXESOKSSDFMJMQD-UHFFFAOYSA-N
MW248.41 g/mol
LogP3.04
Rot. Bonds8

About N-methyl-N'-[(1-methyl-4-prop-1-en-2-ylcyclohexa-2,4-dien-1-yl)methyl]butane-1,4-diamine

N-methyl-N'-[(1-methyl-4-prop-1-en-2-ylcyclohexa-2,4-dien-1-yl)methyl]butane-1,4-diamine (PubChem CID 129169561) has the molecular formula C16H28N2 and a molecular weight of 248.41 g/mol. Its IUPAC name is N-methyl-N'-[(1-methyl-4-prop-1-en-2-ylcyclohexa-2,4-dien-1-yl)methyl]butane-1,4-diamine.

Molecular Properties

Compound NameN-methyl-N'-[(1-methyl-4-prop-1-en-2-ylcyclohexa-2,4-dien-1-yl)methyl]butane-1,4-diamine
PubChem CID129169561
Molecular FormulaC16H28N2
Molecular Weight248.41 g/mol
Exact Mass248.23
IUPAC NameN-methyl-N'-[(1-methyl-4-prop-1-en-2-ylcyclohexa-2,4-dien-1-yl)methyl]butane-1,4-diamine
SMILESC=C(C)C1=CCC(C)(CNCCCCNC)C=C1
InChIInChI=1S/C16H28N2/c1-14(2)15-7-9-16(3,10-8-15)13-18-12-6-5-11-17-4/h7-9,17-18H,1,5-6,10-13H2,2-4H3
InChIKeyXESOKSSDFMJMQD-UHFFFAOYSA-N
XLogP3.04
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.41
LogP ≤ 53.04
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 N-methyl-N'-[(1-methyl-4-prop-1-en-2-ylcyclohexa-2,4-dien-1-yl)methyl]butane-1,4-diamine?
The IUPAC name of N-methyl-N'-[(1-methyl-4-prop-1-en-2-ylcyclohexa-2,4-dien-1-yl)methyl]butane-1,4-diamine (CID 129169561) is N-methyl-N'-[(1-methyl-4-prop-1-en-2-ylcyclohexa-2,4-dien-1-yl)methyl]butane-1,4-diamine.
What is the SMILES notation for N-methyl-N'-[(1-methyl-4-prop-1-en-2-ylcyclohexa-2,4-dien-1-yl)methyl]butane-1,4-diamine?
The canonical SMILES for N-methyl-N'-[(1-methyl-4-prop-1-en-2-ylcyclohexa-2,4-dien-1-yl)methyl]butane-1,4-diamine is C=C(C)C1=CCC(C)(CNCCCCNC)C=C1.
What is the InChIKey of N-methyl-N'-[(1-methyl-4-prop-1-en-2-ylcyclohexa-2,4-dien-1-yl)methyl]butane-1,4-diamine?
The InChIKey is XESOKSSDFMJMQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2/c1-14(2)15-7-9-16(3,10-8-15)13-18-12-6-5-11-17-4/h7-9,17-18H,1,5-6,10-13H2,2-4H3.
What are the key properties of N-methyl-N'-[(1-methyl-4-prop-1-en-2-ylcyclohexa-2,4-dien-1-yl)methyl]butane-1,4-diamine?
N-methyl-N'-[(1-methyl-4-prop-1-en-2-ylcyclohexa-2,4-dien-1-yl)methyl]butane-1,4-diamine has a molecular weight of 248.41 g/mol, XLogP of 3.04, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N'-[(1-methyl-4-prop-1-en-2-ylcyclohexa-2,4-dien-1-yl)methyl]butane-1,4-diamine is sourced from PubChem (CID 129169561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).