(Z)-1-[amino(butyl)amino]-4-[3-[(benzylamino)-phosphanylmethyl]phenyl]but-1-en-2-amine

C22H33N4P — CID 176994901

IUPAC(Z)-1-[amino(butyl)amino]-4-[3-[(benzylamino)-phosphanylmethyl]phenyl]but-1-en-2-amine
SMILESCCCCN(N)/C=C(\N)CCc1cccc(C(P)NCc2ccccc2)c1
InChIInChI=1S/C22H33N4P/c1-2-3-14-26(24)17-21(23)13-12-18-10-7-11-20(15-18)22(27)25-16-19-8-5-4-6-9-19/h4-11,15,17,22,25H,2-3,12-14,16,23-24,27H2,1H3/b21-17-
InChIKeyPDJVDPZFQUFNIT-FXBPSFAMSA-N
MW384.51 g/mol
LogP4.06
Rot. Bonds11

About (Z)-1-[amino(butyl)amino]-4-[3-[(benzylamino)-phosphanylmethyl]phenyl]but-1-en-2-amine

(Z)-1-[amino(butyl)amino]-4-[3-[(benzylamino)-phosphanylmethyl]phenyl]but-1-en-2-amine (PubChem CID 176994901) has the molecular formula C22H33N4P and a molecular weight of 384.51 g/mol. Its IUPAC name is (Z)-1-[amino(butyl)amino]-4-[3-[(benzylamino)-phosphanylmethyl]phenyl]but-1-en-2-amine.

Molecular Properties

Compound Name(Z)-1-[amino(butyl)amino]-4-[3-[(benzylamino)-phosphanylmethyl]phenyl]but-1-en-2-amine
PubChem CID176994901
Molecular FormulaC22H33N4P
Molecular Weight384.51 g/mol
Exact Mass384.24
IUPAC Name(Z)-1-[amino(butyl)amino]-4-[3-[(benzylamino)-phosphanylmethyl]phenyl]but-1-en-2-amine
SMILESCCCCN(N)/C=C(\N)CCc1cccc(C(P)NCc2ccccc2)c1
InChIInChI=1S/C22H33N4P/c1-2-3-14-26(24)17-21(23)13-12-18-10-7-11-20(15-18)22(27)25-16-19-8-5-4-6-9-19/h4-11,15,17,22,25H,2-3,12-14,16,23-24,27H2,1H3/b21-17-
InChIKeyPDJVDPZFQUFNIT-FXBPSFAMSA-N
XLogP4.06
TPSA67.31 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.51
LogP ≤ 54.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(Z)-1-[amino(propyl)amino]-3-[4-[(benzylamino)-phosphanylmethyl]phenoxy]prop-1-en-2-amine
CID 176995243
N-benzyl-1-[3-[(4-ethylphenyl)methyl]phenyl]-1-phosphanylmethanamine
CID 176994926
[3-[[[phenyl(phosphanyl)methyl]amino]methyl]phenyl] thiohypofluorite
CID 176995257
N-[(3-methylsulfanylphenyl)methyl]-1-phenyl-1-phosphanylmethanamine
CID 176995036
N-[phenyl(phosphanyl)methyl]butan-1-amine
CID 176995195
1-butyl-3-(1-phenylethyl)benzene
CID 141315490
3-[3-[[butyl(methyl)amino]methyl]phenyl]propanoic acid
CID 84758615
butyl 3-(benzylamino)-3-phenylpropanoate
CID 69218913
(2S)-2-phenyl-2-[(3-propylphenyl)methylamino]acetic acid
CID 120511809
(2R)-2-phenyl-2-[(3-propylphenyl)methylamino]acetic acid
CID 120510352
(Z)-1-[amino(pentyl)amino]oct-1-en-2-amine;ethene
CID 145271170
(2R)-2-(benzylamino)hexanoic acid
CID 129366307

Frequently Asked Questions

What is the IUPAC name of (Z)-1-[amino(butyl)amino]-4-[3-[(benzylamino)-phosphanylmethyl]phenyl]but-1-en-2-amine?
The IUPAC name of (Z)-1-[amino(butyl)amino]-4-[3-[(benzylamino)-phosphanylmethyl]phenyl]but-1-en-2-amine (CID 176994901) is (Z)-1-[amino(butyl)amino]-4-[3-[(benzylamino)-phosphanylmethyl]phenyl]but-1-en-2-amine.
What is the SMILES notation for (Z)-1-[amino(butyl)amino]-4-[3-[(benzylamino)-phosphanylmethyl]phenyl]but-1-en-2-amine?
The canonical SMILES for (Z)-1-[amino(butyl)amino]-4-[3-[(benzylamino)-phosphanylmethyl]phenyl]but-1-en-2-amine is CCCCN(N)/C=C(\N)CCc1cccc(C(P)NCc2ccccc2)c1.
What is the InChIKey of (Z)-1-[amino(butyl)amino]-4-[3-[(benzylamino)-phosphanylmethyl]phenyl]but-1-en-2-amine?
The InChIKey is PDJVDPZFQUFNIT-FXBPSFAMSA-N. The full InChI is InChI=1S/C22H33N4P/c1-2-3-14-26(24)17-21(23)13-12-18-10-7-11-20(15-18)22(27)25-16-19-8-5-4-6-9-19/h4-11,15,17,22,25H,2-3,12-14,16,23-24,27H2,1H3/b21-17-.
What are the key properties of (Z)-1-[amino(butyl)amino]-4-[3-[(benzylamino)-phosphanylmethyl]phenyl]but-1-en-2-amine?
(Z)-1-[amino(butyl)amino]-4-[3-[(benzylamino)-phosphanylmethyl]phenyl]but-1-en-2-amine has a molecular weight of 384.51 g/mol, XLogP of 4.06, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-[amino(butyl)amino]-4-[3-[(benzylamino)-phosphanylmethyl]phenyl]but-1-en-2-amine is sourced from PubChem (CID 176994901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).