amino-(3-aminocyclohexyl)carbamic acid;benzene;chloromethane

C14H24ClN3O2 — CID 174830087

IUPACamino-(3-aminocyclohexyl)carbamic acid;benzene;chloromethane
SMILESCCl.NC1CCCC(N(N)C(=O)O)C1.c1ccccc1
InChIInChI=1S/C7H15N3O2.C6H6.CH3Cl/c8-5-2-1-3-6(4-5)10(9)7(11)12;1-2-4-6-5-3-1;1-2/h5-6H,1-4,8-9H2,(H,11,12);1-6H;1H3
InChIKeyGPHDZMXMUKWXEG-UHFFFAOYSA-N
MW301.82 g/mol
LogP2.65
Rot. Bonds1

About amino-(3-aminocyclohexyl)carbamic acid;benzene;chloromethane

amino-(3-aminocyclohexyl)carbamic acid;benzene;chloromethane (PubChem CID 174830087) has the molecular formula C14H24ClN3O2 and a molecular weight of 301.82 g/mol. Its IUPAC name is amino-(3-aminocyclohexyl)carbamic acid;benzene;chloromethane.

Molecular Properties

Compound Nameamino-(3-aminocyclohexyl)carbamic acid;benzene;chloromethane
PubChem CID174830087
Molecular FormulaC14H24ClN3O2
Molecular Weight301.82 g/mol
Exact Mass301.16
IUPAC Nameamino-(3-aminocyclohexyl)carbamic acid;benzene;chloromethane
SMILESCCl.NC1CCCC(N(N)C(=O)O)C1.c1ccccc1
InChIInChI=1S/C7H15N3O2.C6H6.CH3Cl/c8-5-2-1-3-6(4-5)10(9)7(11)12;1-2-4-6-5-3-1;1-2/h5-6H,1-4,8-9H2,(H,11,12);1-6H;1H3
InChIKeyGPHDZMXMUKWXEG-UHFFFAOYSA-N
XLogP2.65
TPSA92.58 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.82
LogP ≤ 52.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of amino-(3-aminocyclohexyl)carbamic acid;benzene;chloromethane?
The IUPAC name of amino-(3-aminocyclohexyl)carbamic acid;benzene;chloromethane (CID 174830087) is amino-(3-aminocyclohexyl)carbamic acid;benzene;chloromethane.
What is the SMILES notation for amino-(3-aminocyclohexyl)carbamic acid;benzene;chloromethane?
The canonical SMILES for amino-(3-aminocyclohexyl)carbamic acid;benzene;chloromethane is CCl.NC1CCCC(N(N)C(=O)O)C1.c1ccccc1.
What is the InChIKey of amino-(3-aminocyclohexyl)carbamic acid;benzene;chloromethane?
The InChIKey is GPHDZMXMUKWXEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15N3O2.C6H6.CH3Cl/c8-5-2-1-3-6(4-5)10(9)7(11)12;1-2-4-6-5-3-1;1-2/h5-6H,1-4,8-9H2,(H,11,12);1-6H;1H3.
What are the key properties of amino-(3-aminocyclohexyl)carbamic acid;benzene;chloromethane?
amino-(3-aminocyclohexyl)carbamic acid;benzene;chloromethane has a molecular weight of 301.82 g/mol, XLogP of 2.65, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for amino-(3-aminocyclohexyl)carbamic acid;benzene;chloromethane is sourced from PubChem (CID 174830087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).