N,N-dimethyl-N',N'-bis[(4-methylcyclohex-3-en-1-yl)methyl]propane-1,3-diamine

C21H38N2 — CID 2866409

IUPACN,N-dimethyl-N',N'-bis[(4-methylcyclohex-3-en-1-yl)methyl]propane-1,3-diamine
SMILESCC1=CCC(CN(CCCN(C)C)CC2CC=C(C)CC2)CC1
InChIInChI=1S/C21H38N2/c1-18-6-10-20(11-7-18)16-23(15-5-14-22(3)4)17-21-12-8-19(2)9-13-21/h6,8,20-21H,5,7,9-17H2,1-4H3
InChIKeyFPDWDQUBDAOXGY-UHFFFAOYSA-N
MW318.55 g/mol
LogP4.73
Rot. Bonds8

About N,N-dimethyl-N',N'-bis[(4-methylcyclohex-3-en-1-yl)methyl]propane-1,3-diamine

N,N-dimethyl-N',N'-bis[(4-methylcyclohex-3-en-1-yl)methyl]propane-1,3-diamine (PubChem CID 2866409) has the molecular formula C21H38N2 and a molecular weight of 318.55 g/mol. Its IUPAC name is N,N-dimethyl-N',N'-bis[(4-methylcyclohex-3-en-1-yl)methyl]propane-1,3-diamine.

Molecular Properties

Compound NameN,N-dimethyl-N',N'-bis[(4-methylcyclohex-3-en-1-yl)methyl]propane-1,3-diamine
PubChem CID2866409
Molecular FormulaC21H38N2
Molecular Weight318.55 g/mol
Exact Mass318.30
IUPAC NameN,N-dimethyl-N',N'-bis[(4-methylcyclohex-3-en-1-yl)methyl]propane-1,3-diamine
SMILESCC1=CCC(CN(CCCN(C)C)CC2CC=C(C)CC2)CC1
InChIInChI=1S/C21H38N2/c1-18-6-10-20(11-7-18)16-23(15-5-14-22(3)4)17-21-12-8-19(2)9-13-21/h6,8,20-21H,5,7,9-17H2,1-4H3
InChIKeyFPDWDQUBDAOXGY-UHFFFAOYSA-N
XLogP4.73
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.55
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-N',N'-bis[(4-methylcyclohex-3-en-1-yl)methyl]propane-1,3-diamine?
The IUPAC name of N,N-dimethyl-N',N'-bis[(4-methylcyclohex-3-en-1-yl)methyl]propane-1,3-diamine (CID 2866409) is N,N-dimethyl-N',N'-bis[(4-methylcyclohex-3-en-1-yl)methyl]propane-1,3-diamine.
What is the SMILES notation for N,N-dimethyl-N',N'-bis[(4-methylcyclohex-3-en-1-yl)methyl]propane-1,3-diamine?
The canonical SMILES for N,N-dimethyl-N',N'-bis[(4-methylcyclohex-3-en-1-yl)methyl]propane-1,3-diamine is CC1=CCC(CN(CCCN(C)C)CC2CC=C(C)CC2)CC1.
What is the InChIKey of N,N-dimethyl-N',N'-bis[(4-methylcyclohex-3-en-1-yl)methyl]propane-1,3-diamine?
The InChIKey is FPDWDQUBDAOXGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38N2/c1-18-6-10-20(11-7-18)16-23(15-5-14-22(3)4)17-21-12-8-19(2)9-13-21/h6,8,20-21H,5,7,9-17H2,1-4H3.
What are the key properties of N,N-dimethyl-N',N'-bis[(4-methylcyclohex-3-en-1-yl)methyl]propane-1,3-diamine?
N,N-dimethyl-N',N'-bis[(4-methylcyclohex-3-en-1-yl)methyl]propane-1,3-diamine has a molecular weight of 318.55 g/mol, XLogP of 4.73, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-N',N'-bis[(4-methylcyclohex-3-en-1-yl)methyl]propane-1,3-diamine is sourced from PubChem (CID 2866409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).