(Z)-1-[amino(propyl)amino]-3-[4-[(benzylamino)-phosphanylmethyl]phenoxy]prop-1-en-2-amine

C20H29N4OP — CID 176995243

IUPAC(Z)-1-[amino(propyl)amino]-3-[4-[(benzylamino)-phosphanylmethyl]phenoxy]prop-1-en-2-amine
SMILESCCCN(N)/C=C(\N)COc1ccc(C(P)NCc2ccccc2)cc1
InChIInChI=1S/C20H29N4OP/c1-2-12-24(22)14-18(21)15-25-19-10-8-17(9-11-19)20(26)23-13-16-6-4-3-5-7-16/h3-11,14,20,23H,2,12-13,15,21-22,26H2,1H3/b18-14-
InChIKeyGUBNFOIBUTUMIO-JXAWBTAJSA-N
MW372.45 g/mol
LogP3.11
Rot. Bonds10

About (Z)-1-[amino(propyl)amino]-3-[4-[(benzylamino)-phosphanylmethyl]phenoxy]prop-1-en-2-amine

(Z)-1-[amino(propyl)amino]-3-[4-[(benzylamino)-phosphanylmethyl]phenoxy]prop-1-en-2-amine (PubChem CID 176995243) has the molecular formula C20H29N4OP and a molecular weight of 372.45 g/mol. Its IUPAC name is (Z)-1-[amino(propyl)amino]-3-[4-[(benzylamino)-phosphanylmethyl]phenoxy]prop-1-en-2-amine.

Molecular Properties

Compound Name(Z)-1-[amino(propyl)amino]-3-[4-[(benzylamino)-phosphanylmethyl]phenoxy]prop-1-en-2-amine
PubChem CID176995243
Molecular FormulaC20H29N4OP
Molecular Weight372.45 g/mol
Exact Mass372.21
IUPAC Name(Z)-1-[amino(propyl)amino]-3-[4-[(benzylamino)-phosphanylmethyl]phenoxy]prop-1-en-2-amine
SMILESCCCN(N)/C=C(\N)COc1ccc(C(P)NCc2ccccc2)cc1
InChIInChI=1S/C20H29N4OP/c1-2-12-24(22)14-18(21)15-25-19-10-8-17(9-11-19)20(26)23-13-16-6-4-3-5-7-16/h3-11,14,20,23H,2,12-13,15,21-22,26H2,1H3/b18-14-
InChIKeyGUBNFOIBUTUMIO-JXAWBTAJSA-N
XLogP3.11
TPSA76.54 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.45
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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(butyl)amino]-4-[3-[(benzylamino)-phosphanylmethyl]phenyl]but-1-en-2-amine
CID 176994901
(2R)-2-[(4-butoxyphenyl)methylamino]-3-phenylpropanoic acid
CID 120511483
2-[(4-butoxyphenyl)methylamino]-2-phenylethanol
CID 119134482
N-[(4-butoxyphenyl)methyl]-1,3-diphenylpropan-2-amine
CID 97301836
(2S)-2-(benzylamino)butanamide
CID 131998527
[4-[[[phosphanyl-(4-propan-2-yloxyphenyl)methyl]amino]methyl]phenyl] thiohypofluorite
CID 176995168
(1S)-N-[(4-ethoxyphenyl)methyl]-1-phenylethanamine
CID 927372
(2S)-2-[2-phenylethyl-[2-(4-propan-2-ylphenoxy)acetyl]amino]-N-propylpropanamide
CID 100534858
2-[4-[(4-phenylbutan-2-ylamino)methyl]phenoxy]acetic acid
CID 17211434
1-phenyl-N-[(4-prop-2-enoxyphenyl)methyl]butan-1-amine
CID 17156015
2-[4-[(octan-4-ylamino)methyl]phenoxy]acetamide
CID 103729306
N-benzyl-1-[3-[(4-ethylphenyl)methyl]phenyl]-1-phosphanylmethanamine
CID 176994926

Frequently Asked Questions

What is the IUPAC name of (Z)-1-[amino(propyl)amino]-3-[4-[(benzylamino)-phosphanylmethyl]phenoxy]prop-1-en-2-amine?
The IUPAC name of (Z)-1-[amino(propyl)amino]-3-[4-[(benzylamino)-phosphanylmethyl]phenoxy]prop-1-en-2-amine (CID 176995243) is (Z)-1-[amino(propyl)amino]-3-[4-[(benzylamino)-phosphanylmethyl]phenoxy]prop-1-en-2-amine.
What is the SMILES notation for (Z)-1-[amino(propyl)amino]-3-[4-[(benzylamino)-phosphanylmethyl]phenoxy]prop-1-en-2-amine?
The canonical SMILES for (Z)-1-[amino(propyl)amino]-3-[4-[(benzylamino)-phosphanylmethyl]phenoxy]prop-1-en-2-amine is CCCN(N)/C=C(\N)COc1ccc(C(P)NCc2ccccc2)cc1.
What is the InChIKey of (Z)-1-[amino(propyl)amino]-3-[4-[(benzylamino)-phosphanylmethyl]phenoxy]prop-1-en-2-amine?
The InChIKey is GUBNFOIBUTUMIO-JXAWBTAJSA-N. The full InChI is InChI=1S/C20H29N4OP/c1-2-12-24(22)14-18(21)15-25-19-10-8-17(9-11-19)20(26)23-13-16-6-4-3-5-7-16/h3-11,14,20,23H,2,12-13,15,21-22,26H2,1H3/b18-14-.
What are the key properties of (Z)-1-[amino(propyl)amino]-3-[4-[(benzylamino)-phosphanylmethyl]phenoxy]prop-1-en-2-amine?
(Z)-1-[amino(propyl)amino]-3-[4-[(benzylamino)-phosphanylmethyl]phenoxy]prop-1-en-2-amine has a molecular weight of 372.45 g/mol, XLogP of 3.11, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-[amino(propyl)amino]-3-[4-[(benzylamino)-phosphanylmethyl]phenoxy]prop-1-en-2-amine is sourced from PubChem (CID 176995243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).