N',N'-bis(5-methyl-2-propan-2-ylcyclohexyl)propane-1,3-diamine

C23H46N2 — CID 68621968

IUPACN',N'-bis(5-methyl-2-propan-2-ylcyclohexyl)propane-1,3-diamine
SMILESCC1CCC(C(C)C)C(N(CCCN)C2CC(C)CCC2C(C)C)C1
InChIInChI=1S/C23H46N2/c1-16(2)20-10-8-18(5)14-22(20)25(13-7-12-24)23-15-19(6)9-11-21(23)17(3)4/h16-23H,7-15,24H2,1-6H3
InChIKeyCAEKVNSWPHHQBC-UHFFFAOYSA-N
MW350.64 g/mol
LogP5.56
Rot. Bonds7

About N',N'-bis(5-methyl-2-propan-2-ylcyclohexyl)propane-1,3-diamine

N',N'-bis(5-methyl-2-propan-2-ylcyclohexyl)propane-1,3-diamine (PubChem CID 68621968) has the molecular formula C23H46N2 and a molecular weight of 350.64 g/mol. Its IUPAC name is N',N'-bis(5-methyl-2-propan-2-ylcyclohexyl)propane-1,3-diamine.

Molecular Properties

Compound NameN',N'-bis(5-methyl-2-propan-2-ylcyclohexyl)propane-1,3-diamine
PubChem CID68621968
Molecular FormulaC23H46N2
Molecular Weight350.64 g/mol
Exact Mass350.37
IUPAC NameN',N'-bis(5-methyl-2-propan-2-ylcyclohexyl)propane-1,3-diamine
SMILESCC1CCC(C(C)C)C(N(CCCN)C2CC(C)CCC2C(C)C)C1
InChIInChI=1S/C23H46N2/c1-16(2)20-10-8-18(5)14-22(20)25(13-7-12-24)23-15-19(6)9-11-21(23)17(3)4/h16-23H,7-15,24H2,1-6H3
InChIKeyCAEKVNSWPHHQBC-UHFFFAOYSA-N
XLogP5.56
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.64
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N',N'-bis(5-methyl-2-propan-2-ylcyclohexyl)propane-1,3-diamine?
The IUPAC name of N',N'-bis(5-methyl-2-propan-2-ylcyclohexyl)propane-1,3-diamine (CID 68621968) is N',N'-bis(5-methyl-2-propan-2-ylcyclohexyl)propane-1,3-diamine.
What is the SMILES notation for N',N'-bis(5-methyl-2-propan-2-ylcyclohexyl)propane-1,3-diamine?
The canonical SMILES for N',N'-bis(5-methyl-2-propan-2-ylcyclohexyl)propane-1,3-diamine is CC1CCC(C(C)C)C(N(CCCN)C2CC(C)CCC2C(C)C)C1.
What is the InChIKey of N',N'-bis(5-methyl-2-propan-2-ylcyclohexyl)propane-1,3-diamine?
The InChIKey is CAEKVNSWPHHQBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H46N2/c1-16(2)20-10-8-18(5)14-22(20)25(13-7-12-24)23-15-19(6)9-11-21(23)17(3)4/h16-23H,7-15,24H2,1-6H3.
What are the key properties of N',N'-bis(5-methyl-2-propan-2-ylcyclohexyl)propane-1,3-diamine?
N',N'-bis(5-methyl-2-propan-2-ylcyclohexyl)propane-1,3-diamine has a molecular weight of 350.64 g/mol, XLogP of 5.56, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N',N'-bis(5-methyl-2-propan-2-ylcyclohexyl)propane-1,3-diamine is sourced from PubChem (CID 68621968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).