ethane;4-methanimidoyl-3-N-propan-2-ylbenzene-1,3-diamine

C12H21N3 — CID 177244096

IUPACethane;4-methanimidoyl-3-N-propan-2-ylbenzene-1,3-diamine
SMILESCC.[H]/N=C/c1ccc(N)cc1NC(C)C
InChIInChI=1S/C10H15N3.C2H6/c1-7(2)13-10-5-9(12)4-3-8(10)6-11;1-2/h3-7,11,13H,12H2,1-2H3;1-2H3/b11-6+;
InChIKeyMEPIMEHFXPEIKU-ICSBZGNSSA-N
MW207.32 g/mol
LogP3.11
Rot. Bonds3

About ethane;4-methanimidoyl-3-N-propan-2-ylbenzene-1,3-diamine

ethane;4-methanimidoyl-3-N-propan-2-ylbenzene-1,3-diamine (PubChem CID 177244096) has the molecular formula C12H21N3 and a molecular weight of 207.32 g/mol. Its IUPAC name is ethane;4-methanimidoyl-3-N-propan-2-ylbenzene-1,3-diamine.

Molecular Properties

Compound Nameethane;4-methanimidoyl-3-N-propan-2-ylbenzene-1,3-diamine
PubChem CID177244096
Molecular FormulaC12H21N3
Molecular Weight207.32 g/mol
Exact Mass207.17
IUPAC Nameethane;4-methanimidoyl-3-N-propan-2-ylbenzene-1,3-diamine
SMILESCC.[H]/N=C/c1ccc(N)cc1NC(C)C
InChIInChI=1S/C10H15N3.C2H6/c1-7(2)13-10-5-9(12)4-3-8(10)6-11;1-2/h3-7,11,13H,12H2,1-2H3;1-2H3/b11-6+;
InChIKeyMEPIMEHFXPEIKU-ICSBZGNSSA-N
XLogP3.11
TPSA61.90 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.32
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

ethane;methane;2-methanimidoyl-5-nitro-N-propan-2-ylaniline;2-methylpropane
CID 177244168
ethane;2-methanimidoylbenzene-1,4-diamine
CID 143170721
4-methanimidoyl-3-N-(3-methylphenyl)benzene-1,3-diamine
CID 155713764
4-methyl-3-N-propan-2-ylbenzene-1,3-diamine
CID 62590491
3-methanimidoyl-4-methylaniline
CID 142987257
(2S)-1-N-(2-methanimidoyl-5-methylsulfanylphenyl)propane-1,2-diamine
CID 143805728
2-methanimidoyl-N-propan-2-yl-5-[3-(1-prop-1-en-2-ylazetidin-3-yl)-1,2,4-oxadiazol-5-yl]aniline
CID 142338052
2-methanimidoyl-5-[5-(1-oxa-7-azaspiro[3.5]nonan-7-yl)-1,2,4-oxadiazol-3-yl]-N-propan-2-ylaniline
CID 142337965
5-[3-(3-chloro-5,6,8,8a-tetrahydro-1H-imidazo[1,2-a]pyrazin-7-yl)-1,2,4-oxadiazol-5-yl]-2-methanimidoyl-N-propan-2-ylaniline
CID 142520873
4-[[4-methanimidoyl-3-(methylamino)phenyl]methyl]pyridine-2,6-diamine
CID 145270369
5-ethyl-2-methanimidoyl-N-methylaniline
CID 143482570
N-(difluoromethyl)-2-methanimidoyl-4-methylaniline
CID 176988772

Frequently Asked Questions

What is the IUPAC name of ethane;4-methanimidoyl-3-N-propan-2-ylbenzene-1,3-diamine?
The IUPAC name of ethane;4-methanimidoyl-3-N-propan-2-ylbenzene-1,3-diamine (CID 177244096) is ethane;4-methanimidoyl-3-N-propan-2-ylbenzene-1,3-diamine.
What is the SMILES notation for ethane;4-methanimidoyl-3-N-propan-2-ylbenzene-1,3-diamine?
The canonical SMILES for ethane;4-methanimidoyl-3-N-propan-2-ylbenzene-1,3-diamine is CC.[H]/N=C/c1ccc(N)cc1NC(C)C.
What is the InChIKey of ethane;4-methanimidoyl-3-N-propan-2-ylbenzene-1,3-diamine?
The InChIKey is MEPIMEHFXPEIKU-ICSBZGNSSA-N. The full InChI is InChI=1S/C10H15N3.C2H6/c1-7(2)13-10-5-9(12)4-3-8(10)6-11;1-2/h3-7,11,13H,12H2,1-2H3;1-2H3/b11-6+;.
What are the key properties of ethane;4-methanimidoyl-3-N-propan-2-ylbenzene-1,3-diamine?
ethane;4-methanimidoyl-3-N-propan-2-ylbenzene-1,3-diamine has a molecular weight of 207.32 g/mol, XLogP of 3.11, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-methanimidoyl-3-N-propan-2-ylbenzene-1,3-diamine is sourced from PubChem (CID 177244096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).