1-N,3-N-bis(2-aminoethyl)benzene-1,3-dicarboxamide

C12H18N4O2 — CID 54754655

IUPAC1-N,3-N-bis(2-aminoethyl)benzene-1,3-dicarboxamide
SMILESNCCNC(=O)c1cccc(C(=O)NCCN)c1
InChIInChI=1S/C12H18N4O2/c13-4-6-15-11(17)9-2-1-3-10(8-9)12(18)16-7-5-14/h1-3,8H,4-7,13-14H2,(H,15,17)(H,16,18)
InChIKeyMAGHRAPVPMMAHM-UHFFFAOYSA-N
MW250.30 g/mol
LogP-0.94
Rot. Bonds6

About 1-N,3-N-bis(2-aminoethyl)benzene-1,3-dicarboxamide

1-N,3-N-bis(2-aminoethyl)benzene-1,3-dicarboxamide (PubChem CID 54754655) has the molecular formula C12H18N4O2 and a molecular weight of 250.30 g/mol. Its IUPAC name is 1-N,3-N-bis(2-aminoethyl)benzene-1,3-dicarboxamide.

Molecular Properties

Compound Name1-N,3-N-bis(2-aminoethyl)benzene-1,3-dicarboxamide
PubChem CID54754655
Molecular FormulaC12H18N4O2
Molecular Weight250.30 g/mol
Exact Mass250.14
IUPAC Name1-N,3-N-bis(2-aminoethyl)benzene-1,3-dicarboxamide
SMILESNCCNC(=O)c1cccc(C(=O)NCCN)c1
InChIInChI=1S/C12H18N4O2/c13-4-6-15-11(17)9-2-1-3-10(8-9)12(18)16-7-5-14/h1-3,8H,4-7,13-14H2,(H,15,17)(H,16,18)
InChIKeyMAGHRAPVPMMAHM-UHFFFAOYSA-N
XLogP-0.94
TPSA110.24 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 5-0.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

3-N-(2-aminoethyl)-1-N-propylbenzene-1,3-dicarboxamide
CID 119382339
1-N,3-N,5-N-tris(2-aminoethyl)benzene-1,3,5-tricarboxamide
CID 23569595
N-(2-aminoethyl)-3-fluorobenzamide;hydrochloride
CID 175851405
1-N,4-N-bis(2-aminoethyl)benzene-1,4-dicarboxamide
CID 58098446
N-(2-aminoethyl)benzamide;ethane
CID 143976252
N-(2-aminoethyl)-3-(2-methoxyethoxy)benzamide
CID 119381991
N-(2-aminoethyl)-3-(trifluoromethyl)benzamide;propan-1-amine
CID 142510750
N-(3-aminopropyl)-3-iodobenzamide
CID 28978873
3-[3-[3-aminopropyl(methyl)amino]propylcarbamoyl]benzoic acid
CID 70661699
N-(2-aminoethyl)-3-(cyclopropanecarbonylamino)benzamide;hydrochloride
CID 119384006
1-N,3-N-bis(2-aminoethyl)-2-hydroxybenzene-1,3-dicarboxamide
CID 12964331
N-(8-aminooctyl)-3-bromobenzamide
CID 54790956

Frequently Asked Questions

What is the IUPAC name of 1-N,3-N-bis(2-aminoethyl)benzene-1,3-dicarboxamide?
The IUPAC name of 1-N,3-N-bis(2-aminoethyl)benzene-1,3-dicarboxamide (CID 54754655) is 1-N,3-N-bis(2-aminoethyl)benzene-1,3-dicarboxamide.
What is the SMILES notation for 1-N,3-N-bis(2-aminoethyl)benzene-1,3-dicarboxamide?
The canonical SMILES for 1-N,3-N-bis(2-aminoethyl)benzene-1,3-dicarboxamide is NCCNC(=O)c1cccc(C(=O)NCCN)c1.
What is the InChIKey of 1-N,3-N-bis(2-aminoethyl)benzene-1,3-dicarboxamide?
The InChIKey is MAGHRAPVPMMAHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O2/c13-4-6-15-11(17)9-2-1-3-10(8-9)12(18)16-7-5-14/h1-3,8H,4-7,13-14H2,(H,15,17)(H,16,18).
What are the key properties of 1-N,3-N-bis(2-aminoethyl)benzene-1,3-dicarboxamide?
1-N,3-N-bis(2-aminoethyl)benzene-1,3-dicarboxamide has a molecular weight of 250.30 g/mol, XLogP of -0.94, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,3-N-bis(2-aminoethyl)benzene-1,3-dicarboxamide is sourced from PubChem (CID 54754655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).