N-(cyclohepta-1,3,6-trien-1-ylmethyl)formamide;1-N,4-N-dimethylhexane-1,4-diamine

C17H31N3O — CID 143176502

IUPACN-(cyclohepta-1,3,6-trien-1-ylmethyl)formamide;1-N,4-N-dimethylhexane-1,4-diamine
SMILESCCC(CCCNC)NC.O=CNCC1=CC=CCC=C1
InChIInChI=1S/C9H11NO.C8H20N2/c11-8-10-7-9-5-3-1-2-4-6-9;1-4-8(10-3)6-5-7-9-2/h1,3-6,8H,2,7H2,(H,10,11);8-10H,4-7H2,1-3H3
InChIKeyODKGFIDHZWQJNF-UHFFFAOYSA-N
MW293.45 g/mol
LogP2.16
Rot. Bonds9

About N-(cyclohepta-1,3,6-trien-1-ylmethyl)formamide;1-N,4-N-dimethylhexane-1,4-diamine

N-(cyclohepta-1,3,6-trien-1-ylmethyl)formamide;1-N,4-N-dimethylhexane-1,4-diamine (PubChem CID 143176502) has the molecular formula C17H31N3O and a molecular weight of 293.45 g/mol. Its IUPAC name is N-(cyclohepta-1,3,6-trien-1-ylmethyl)formamide;1-N,4-N-dimethylhexane-1,4-diamine.

Molecular Properties

Compound NameN-(cyclohepta-1,3,6-trien-1-ylmethyl)formamide;1-N,4-N-dimethylhexane-1,4-diamine
PubChem CID143176502
Molecular FormulaC17H31N3O
Molecular Weight293.45 g/mol
Exact Mass293.25
IUPAC NameN-(cyclohepta-1,3,6-trien-1-ylmethyl)formamide;1-N,4-N-dimethylhexane-1,4-diamine
SMILESCCC(CCCNC)NC.O=CNCC1=CC=CCC=C1
InChIInChI=1S/C9H11NO.C8H20N2/c11-8-10-7-9-5-3-1-2-4-6-9;1-4-8(10-3)6-5-7-9-2/h1,3-6,8H,2,7H2,(H,10,11);8-10H,4-7H2,1-3H3
InChIKeyODKGFIDHZWQJNF-UHFFFAOYSA-N
XLogP2.16
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.45
LogP ≤ 52.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(cyclohepta-1,3,6-trien-1-ylmethyl)formamide;1-N,4-N-dimethylhexane-1,4-diamine?
The IUPAC name of N-(cyclohepta-1,3,6-trien-1-ylmethyl)formamide;1-N,4-N-dimethylhexane-1,4-diamine (CID 143176502) is N-(cyclohepta-1,3,6-trien-1-ylmethyl)formamide;1-N,4-N-dimethylhexane-1,4-diamine.
What is the SMILES notation for N-(cyclohepta-1,3,6-trien-1-ylmethyl)formamide;1-N,4-N-dimethylhexane-1,4-diamine?
The canonical SMILES for N-(cyclohepta-1,3,6-trien-1-ylmethyl)formamide;1-N,4-N-dimethylhexane-1,4-diamine is CCC(CCCNC)NC.O=CNCC1=CC=CCC=C1.
What is the InChIKey of N-(cyclohepta-1,3,6-trien-1-ylmethyl)formamide;1-N,4-N-dimethylhexane-1,4-diamine?
The InChIKey is ODKGFIDHZWQJNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO.C8H20N2/c11-8-10-7-9-5-3-1-2-4-6-9;1-4-8(10-3)6-5-7-9-2/h1,3-6,8H,2,7H2,(H,10,11);8-10H,4-7H2,1-3H3.
What are the key properties of N-(cyclohepta-1,3,6-trien-1-ylmethyl)formamide;1-N,4-N-dimethylhexane-1,4-diamine?
N-(cyclohepta-1,3,6-trien-1-ylmethyl)formamide;1-N,4-N-dimethylhexane-1,4-diamine has a molecular weight of 293.45 g/mol, XLogP of 2.16, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclohepta-1,3,6-trien-1-ylmethyl)formamide;1-N,4-N-dimethylhexane-1,4-diamine is sourced from PubChem (CID 143176502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).