N-(4-aminocyclohexyl)formamide;chloroethane;3,3,7-trimethyl-1-phenylbicyclo[3.3.1]nonane

C27H45ClN2O — CID 142519942

IUPACN-(4-aminocyclohexyl)formamide;chloroethane;3,3,7-trimethyl-1-phenylbicyclo[3.3.1]nonane
SMILESCC1CC2CC(C)(C)CC(c3ccccc3)(C1)C2.CCCl.NC1CCC(NC=O)CC1
InChIInChI=1S/C18H26.C7H14N2O.C2H5Cl/c1-14-9-15-11-17(2,3)13-18(10-14,12-15)16-7-5-4-6-8-16;8-6-1-3-7(4-2-6)9-5-10;1-2-3/h4-8,14-15H,9-13H2,1-3H3;5-7H,1-4,8H2,(H,9,10);2H2,1H3
InChIKeyMVUFYWSPDHWAKD-UHFFFAOYSA-N
MW449.12 g/mol
LogP6.43
Rot. Bonds3

About N-(4-aminocyclohexyl)formamide;chloroethane;3,3,7-trimethyl-1-phenylbicyclo[3.3.1]nonane

N-(4-aminocyclohexyl)formamide;chloroethane;3,3,7-trimethyl-1-phenylbicyclo[3.3.1]nonane (PubChem CID 142519942) has the molecular formula C27H45ClN2O and a molecular weight of 449.12 g/mol. Its IUPAC name is N-(4-aminocyclohexyl)formamide;chloroethane;3,3,7-trimethyl-1-phenylbicyclo[3.3.1]nonane.

Molecular Properties

Compound NameN-(4-aminocyclohexyl)formamide;chloroethane;3,3,7-trimethyl-1-phenylbicyclo[3.3.1]nonane
PubChem CID142519942
Molecular FormulaC27H45ClN2O
Molecular Weight449.12 g/mol
Exact Mass448.32
IUPAC NameN-(4-aminocyclohexyl)formamide;chloroethane;3,3,7-trimethyl-1-phenylbicyclo[3.3.1]nonane
SMILESCC1CC2CC(C)(C)CC(c3ccccc3)(C1)C2.CCCl.NC1CCC(NC=O)CC1
InChIInChI=1S/C18H26.C7H14N2O.C2H5Cl/c1-14-9-15-11-17(2,3)13-18(10-14,12-15)16-7-5-4-6-8-16;8-6-1-3-7(4-2-6)9-5-10;1-2-3/h4-8,14-15H,9-13H2,1-3H3;5-7H,1-4,8H2,(H,9,10);2H2,1H3
InChIKeyMVUFYWSPDHWAKD-UHFFFAOYSA-N
XLogP6.43
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.12
LogP ≤ 56.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(4-aminocyclohexyl)formamide;chloroethane;3,3,7-trimethyl-1-phenylbicyclo[3.3.1]nonane?
The IUPAC name of N-(4-aminocyclohexyl)formamide;chloroethane;3,3,7-trimethyl-1-phenylbicyclo[3.3.1]nonane (CID 142519942) is N-(4-aminocyclohexyl)formamide;chloroethane;3,3,7-trimethyl-1-phenylbicyclo[3.3.1]nonane.
What is the SMILES notation for N-(4-aminocyclohexyl)formamide;chloroethane;3,3,7-trimethyl-1-phenylbicyclo[3.3.1]nonane?
The canonical SMILES for N-(4-aminocyclohexyl)formamide;chloroethane;3,3,7-trimethyl-1-phenylbicyclo[3.3.1]nonane is CC1CC2CC(C)(C)CC(c3ccccc3)(C1)C2.CCCl.NC1CCC(NC=O)CC1.
What is the InChIKey of N-(4-aminocyclohexyl)formamide;chloroethane;3,3,7-trimethyl-1-phenylbicyclo[3.3.1]nonane?
The InChIKey is MVUFYWSPDHWAKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26.C7H14N2O.C2H5Cl/c1-14-9-15-11-17(2,3)13-18(10-14,12-15)16-7-5-4-6-8-16;8-6-1-3-7(4-2-6)9-5-10;1-2-3/h4-8,14-15H,9-13H2,1-3H3;5-7H,1-4,8H2,(H,9,10);2H2,1H3.
What are the key properties of N-(4-aminocyclohexyl)formamide;chloroethane;3,3,7-trimethyl-1-phenylbicyclo[3.3.1]nonane?
N-(4-aminocyclohexyl)formamide;chloroethane;3,3,7-trimethyl-1-phenylbicyclo[3.3.1]nonane has a molecular weight of 449.12 g/mol, XLogP of 6.43, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-aminocyclohexyl)formamide;chloroethane;3,3,7-trimethyl-1-phenylbicyclo[3.3.1]nonane is sourced from PubChem (CID 142519942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).