(Z)-4-amino-N-butyl-N'-(chloromethyl)-N-propylbut-3-enimidamide

C12H24ClN3 — CID 143392999

IUPAC(Z)-4-amino-N-butyl-N'-(chloromethyl)-N-propylbut-3-enimidamide
SMILESCCCCN(CCC)/C(C/C=C\N)=N/CCl
InChIInChI=1S/C12H24ClN3/c1-3-5-10-16(9-4-2)12(15-11-13)7-6-8-14/h6,8H,3-5,7,9-11,14H2,1-2H3/b8-6-,15-12+
InChIKeyFIDPEFDTCCOGRE-GMYGWMJXSA-N
MW245.80 g/mol
LogP2.96
Rot. Bonds8

About (Z)-4-amino-N-butyl-N'-(chloromethyl)-N-propylbut-3-enimidamide

(Z)-4-amino-N-butyl-N'-(chloromethyl)-N-propylbut-3-enimidamide (PubChem CID 143392999) has the molecular formula C12H24ClN3 and a molecular weight of 245.80 g/mol. Its IUPAC name is (Z)-4-amino-N-butyl-N'-(chloromethyl)-N-propylbut-3-enimidamide.

Molecular Properties

Compound Name(Z)-4-amino-N-butyl-N'-(chloromethyl)-N-propylbut-3-enimidamide
PubChem CID143392999
Molecular FormulaC12H24ClN3
Molecular Weight245.80 g/mol
Exact Mass245.17
IUPAC Name(Z)-4-amino-N-butyl-N'-(chloromethyl)-N-propylbut-3-enimidamide
SMILESCCCCN(CCC)/C(C/C=C\N)=N/CCl
InChIInChI=1S/C12H24ClN3/c1-3-5-10-16(9-4-2)12(15-11-13)7-6-8-14/h6,8H,3-5,7,9-11,14H2,1-2H3/b8-6-,15-12+
InChIKeyFIDPEFDTCCOGRE-GMYGWMJXSA-N
XLogP2.96
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.80
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

N,N,N'-tributylpentanimidamide
CID 87295509
N,N-dibutyl-N'-ethylcarbamimidoyl chloride
CID 121218469
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CID 166647301
N-butyl-N',N'-bis(2-hydroxyethyl)-N-propyloxamide
CID 108509852
1-butyl-1-(chloromethyl)-3,3-dimethylurea
CID 21398164
1-butyl-1-ethyl-2-propylguanidine
CID 62360301
(E)-N,N-dibutyl-4-chlorobut-2-en-1-amine
CID 64681695
N,N-dibutylpropanethioamide
CID 45118577
2-[6-[butyl(propyl)amino]-5-(methylamino)hept-6-enyl]guanidine
CID 143670649
2-[amino(butylamino)methyl]-1,1-dibutylguanidine
CID 163966516
1-butyl-1-(3-hydroxypropyl)urea
CID 87441686
CID 140734254
CID 140734254

Frequently Asked Questions

What is the IUPAC name of (Z)-4-amino-N-butyl-N'-(chloromethyl)-N-propylbut-3-enimidamide?
The IUPAC name of (Z)-4-amino-N-butyl-N'-(chloromethyl)-N-propylbut-3-enimidamide (CID 143392999) is (Z)-4-amino-N-butyl-N'-(chloromethyl)-N-propylbut-3-enimidamide.
What is the SMILES notation for (Z)-4-amino-N-butyl-N'-(chloromethyl)-N-propylbut-3-enimidamide?
The canonical SMILES for (Z)-4-amino-N-butyl-N'-(chloromethyl)-N-propylbut-3-enimidamide is CCCCN(CCC)/C(C/C=C\N)=N/CCl.
What is the InChIKey of (Z)-4-amino-N-butyl-N'-(chloromethyl)-N-propylbut-3-enimidamide?
The InChIKey is FIDPEFDTCCOGRE-GMYGWMJXSA-N. The full InChI is InChI=1S/C12H24ClN3/c1-3-5-10-16(9-4-2)12(15-11-13)7-6-8-14/h6,8H,3-5,7,9-11,14H2,1-2H3/b8-6-,15-12+.
What are the key properties of (Z)-4-amino-N-butyl-N'-(chloromethyl)-N-propylbut-3-enimidamide?
(Z)-4-amino-N-butyl-N'-(chloromethyl)-N-propylbut-3-enimidamide has a molecular weight of 245.80 g/mol, XLogP of 2.96, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-amino-N-butyl-N'-(chloromethyl)-N-propylbut-3-enimidamide is sourced from PubChem (CID 143392999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).